id sid tid token lemma pos dti-1409 1 1 33drug 33drug NUM dti-1409 1 2 target target NOUN dti-1409 1 3 insights insight NOUN dti-1409 1 4 2015:9 2015:9 NUM dti-1409 1 5 screening screen VERB dti-1409 1 6 analogs analog NOUN dti-1409 1 7 of of ADP dti-1409 1 8 β β X dti-1409 1 9 - - ADJ dti-1409 1 10 og og ADJ dti-1409 1 11 pocket pocket NOUN dti-1409 1 12 binder binder NOUN dti-1409 1 13 as as ADP dti-1409 1 14 fusion fusion NOUN dti-1409 1 15 inhibitor inhibitor NOUN dti-1409 1 16 of of ADP dti-1409 1 17 dengue dengue NOUN dti-1409 1 18 virus virus PROPN dti-1409 1 19 2 2 NUM dti-1409 1 20 usman usman PROPN dti-1409 1 21 s.f s.f PROPN dti-1409 1 22 . . PROPN dti-1409 1 23 tambunan1 tambunan1 PROPN dti-1409 1 24 , , PUNCT dti-1409 1 25 hilyatuz hilyatuz ADJ dti-1409 1 26 zahroh1,2 zahroh1,2 PROPN dti-1409 1 27 , , PUNCT dti-1409 1 28 arli arli ADJ dti-1409 1 29 a. a. NOUN dti-1409 1 30 parikesit1 parikesit1 PROPN dti-1409 1 31 , , PUNCT dti-1409 1 32 syarifuddin syarifuddin VERB dti-1409 1 33 idrus3 idrus3 NOUN dti-1409 1 34 and and CCONJ dti-1409 1 35 djati djati ADJ dti-1409 1 36 kerami4 kerami4 PROPN dti-1409 1 37 1bioinformatics 1bioinformatics NUM dti-1409 1 38 research research NOUN dti-1409 1 39 group group NOUN dti-1409 1 40 , , PUNCT dti-1409 1 41 faculty faculty NOUN dti-1409 1 42 of of ADP dti-1409 1 43 mathematics mathematic NOUN dti-1409 1 44 and and CCONJ dti-1409 1 45 science science NOUN dti-1409 1 46 , , PUNCT dti-1409 1 47 department department NOUN dti-1409 1 48 of of ADP dti-1409 1 49 chemistry chemistry NOUN dti-1409 1 50 , , PUNCT dti-1409 1 51 university university PROPN dti-1409 1 52 of of ADP dti-1409 1 53 indonesia indonesia PROPN dti-1409 1 54 , , PUNCT dti-1409 1 55 jawa jawa PROPN dti-1409 1 56 barat barat PROPN dti-1409 1 57 , , PUNCT dti-1409 1 58 indonesia indonesia PROPN dti-1409 1 59 . . PUNCT dti-1409 2 1 2genetic 2genetic NUM dti-1409 2 2 research research NOUN dti-1409 2 3 center center NOUN dti-1409 2 4 , , PUNCT dti-1409 2 5 university university NOUN dti-1409 2 6 of of ADP dti-1409 2 7 yarsi yarsi PROPN dti-1409 2 8 , , PUNCT dti-1409 2 9 jakarta jakarta PROPN dti-1409 2 10 , , PUNCT dti-1409 2 11 indonesia indonesia PROPN dti-1409 2 12 . . PUNCT dti-1409 3 1 3industrial 3industrial NUM dti-1409 3 2 standardization standardization NOUN dti-1409 3 3 laboratory laboratory NOUN dti-1409 3 4 , , PUNCT dti-1409 3 5 ministry ministry PROPN dti-1409 3 6 of of ADP dti-1409 3 7 industrial industrial PROPN dti-1409 3 8 affair affair PROPN dti-1409 3 9 , , PUNCT dti-1409 3 10 ambon ambon PROPN dti-1409 3 11 , , PUNCT dti-1409 3 12 indonesia indonesia PROPN dti-1409 3 13 . . PUNCT dti-1409 4 1 4mathematics 4mathematics NUM dti-1409 4 2 computation computation NOUN dti-1409 4 3 research research NOUN dti-1409 4 4 group group NOUN dti-1409 4 5 , , PUNCT dti-1409 4 6 faculty faculty NOUN dti-1409 4 7 of of ADP dti-1409 4 8 mathematics mathematic NOUN dti-1409 4 9 and and CCONJ dti-1409 4 10 science science NOUN dti-1409 4 11 , , PUNCT dti-1409 4 12 department department NOUN dti-1409 4 13 of of ADP dti-1409 4 14 mathematics mathematics PROPN dti-1409 4 15 , , PUNCT dti-1409 4 16 university university PROPN dti-1409 4 17 of of ADP dti-1409 4 18 indonesia indonesia PROPN dti-1409 4 19 , , PUNCT dti-1409 4 20 jawa jawa PROPN dti-1409 4 21 barat barat PROPN dti-1409 4 22 , , PUNCT dti-1409 4 23 indonesia indonesia PROPN dti-1409 4 24 . . PROPN dti-1409 5 1 abstr abstr PROPN dti-1409 5 2 act act PROPN dti-1409 5 3 : : PUNCT dti-1409 5 4 dengue dengue NOUN dti-1409 5 5 is be AUX dti-1409 5 6 an an DET dti-1409 5 7 infectious infectious ADJ dti-1409 5 8 disease disease NOUN dti-1409 5 9 caused cause VERB dti-1409 5 10 by by ADP dti-1409 5 11 dengue dengue NOUN dti-1409 5 12 virus virus NOUN dti-1409 5 13 ( ( PUNCT dti-1409 5 14 denv denv NOUN dti-1409 5 15 ) ) PUNCT dti-1409 5 16 and and CCONJ dti-1409 5 17 transmitted transmit VERB dti-1409 5 18 between between ADP dti-1409 5 19 human human ADJ dti-1409 5 20 hosts host NOUN dti-1409 5 21 by by ADP dti-1409 5 22 mosquitoes mosquito NOUN dti-1409 5 23 . . PUNCT dti-1409 6 1 recently recently ADV dti-1409 6 2 , , PUNCT dti-1409 6 3 indonesia indonesia PROPN dti-1409 6 4 was be AUX dti-1409 6 5 listed list VERB dti-1409 6 6 as as ADP dti-1409 6 7 a a DET dti-1409 6 8 country country NOUN dti-1409 6 9 with with ADP dti-1409 6 10 the the DET dti-1409 6 11 highest high ADJ dti-1409 6 12 cases case NOUN dti-1409 6 13 of of ADP dti-1409 6 14 dengue dengue NOUN dti-1409 6 15 by by ADP dti-1409 6 16 the the DET dti-1409 6 17 association association NOUN dti-1409 6 18 of of ADP dti-1409 6 19 southeast southeast ADJ dti-1409 6 20 asian asian ADJ dti-1409 6 21 nations nation NOUN dti-1409 6 22 . . PUNCT dti-1409 7 1 the the DET dti-1409 7 2 current current ADJ dti-1409 7 3 treatment treatment NOUN dti-1409 7 4 for for ADP dti-1409 7 5 dengue dengue NOUN dti-1409 7 6 disease disease NOUN dti-1409 7 7 is be AUX dti-1409 7 8 supportive supportive ADJ dti-1409 7 9 therapy therapy NOUN dti-1409 7 10 ; ; PUNCT dti-1409 7 11 there there PRON dti-1409 7 12 is be VERB dti-1409 7 13 no no DET dti-1409 7 14 antiviral antiviral ADJ dti-1409 7 15 drug drug NOUN dti-1409 7 16 available available ADJ dti-1409 7 17 in in ADP dti-1409 7 18 the the DET dti-1409 7 19 market market NOUN dti-1409 7 20 against against ADP dti-1409 7 21 dengue dengue NOUN dti-1409 7 22 . . PUNCT dti-1409 8 1 therefore therefore ADV dti-1409 8 2 , , PUNCT dti-1409 8 3 a a DET dti-1409 8 4 research research NOUN dti-1409 8 5 on on ADP dti-1409 8 6 antiviral antiviral ADJ dti-1409 8 7 drug drug NOUN dti-1409 8 8 against against ADP dti-1409 8 9 dengue dengue NOUN dti-1409 8 10 is be AUX dti-1409 8 11 very very ADV dti-1409 8 12 important important ADJ dti-1409 8 13 , , PUNCT dti-1409 8 14 especially especially ADV dti-1409 8 15 to to PART dti-1409 8 16 prevent prevent VERB dti-1409 8 17 outbreak outbreak NOUN dti-1409 8 18 explosion explosion NOUN dti-1409 8 19 . . PUNCT dti-1409 9 1 in in ADP dti-1409 9 2 this this DET dti-1409 9 3 research research NOUN dti-1409 9 4 , , PUNCT dti-1409 9 5 the the DET dti-1409 9 6 development development NOUN dti-1409 9 7 of of ADP dti-1409 9 8 dengue dengue NOUN dti-1409 9 9 antiviral antiviral NOUN dti-1409 9 10 is be AUX dti-1409 9 11 performed perform VERB dti-1409 9 12 through through ADP dti-1409 9 13 the the DET dti-1409 9 14 inhibition inhibition NOUN dti-1409 9 15 of of ADP dti-1409 9 16 n n CCONJ dti-1409 9 17 - - PUNCT dti-1409 9 18 octyl octyl NOUN dti-1409 9 19 - - PUNCT dti-1409 9 20 β β NOUN dti-1409 9 21 - - ADJ dti-1409 9 22 d d NOUN dti-1409 9 23 - - NOUN dti-1409 9 24 glucoside glucoside NOUN dti-1409 9 25 ( ( PUNCT dti-1409 9 26 β β NOUN dti-1409 9 27 - - ADJ dti-1409 9 28 og og ADJ dti-1409 9 29 ) ) PUNCT dti-1409 9 30 binding bind VERB dti-1409 9 31 pocket pocket NOUN dti-1409 9 32 on on ADP dti-1409 9 33 envelope envelope NOUN dti-1409 9 34 protein protein NOUN dti-1409 9 35 of of ADP dti-1409 9 36 denv denv NOUN dti-1409 9 37 by by ADP dti-1409 9 38 using use VERB dti-1409 9 39 analogs analog NOUN dti-1409 9 40 of of ADP dti-1409 9 41 β β X dti-1409 9 42 - - ADJ dti-1409 9 43 og og ADJ dti-1409 9 44 pocket pocket NOUN dti-1409 9 45 binder binder NOUN dti-1409 9 46 . . PUNCT dti-1409 10 1 there there PRON dti-1409 10 2 are be VERB dti-1409 10 3 828 828 NUM dti-1409 10 4 compounds compound NOUN dti-1409 10 5 used use VERB dti-1409 10 6 in in ADP dti-1409 10 7 this this DET dti-1409 10 8 study study NOUN dti-1409 10 9 , , PUNCT dti-1409 10 10 and and CCONJ dti-1409 10 11 all all PRON dti-1409 10 12 of of ADP dti-1409 10 13 them they PRON dti-1409 10 14 were be AUX dti-1409 10 15 screened screen VERB dti-1409 10 16 based base VERB dti-1409 10 17 on on ADP dti-1409 10 18 the the DET dti-1409 10 19 analysis analysis NOUN dti-1409 10 20 of of ADP dti-1409 10 21 molecular molecular ADJ dti-1409 10 22 docking docking NOUN dti-1409 10 23 , , PUNCT dti-1409 10 24 pharmacological pharmacological ADJ dti-1409 10 25 character character NOUN dti-1409 10 26 prediction prediction NOUN dti-1409 10 27 of of ADP dti-1409 10 28 the the DET dti-1409 10 29 compounds compound NOUN dti-1409 10 30 , , PUNCT dti-1409 10 31 and and CCONJ dti-1409 10 32 molecular molecular ADJ dti-1409 10 33 dynamics dynamic NOUN dti-1409 10 34 simulation simulation NOUN dti-1409 10 35 . . PUNCT dti-1409 11 1 the the DET dti-1409 11 2     SPACE dti-1409 11 3 result result NOUN dti-1409 11 4 of of ADP dti-1409 11 5 these these DET dti-1409 11 6 analyses analysis NOUN dti-1409 11 7 revealed reveal VERB dti-1409 11 8 that that SCONJ dti-1409 11 9 the the DET dti-1409 11 10 compound compound NOUN dti-1409 11 11 that that PRON dti-1409 11 12 can can AUX dti-1409 11 13 be be AUX dti-1409 11 14 used use VERB dti-1409 11 15 as as ADP dti-1409 11 16 an an DET dti-1409 11 17 antiviral antiviral ADJ dti-1409 11 18 candidate candidate NOUN dti-1409 11 19 against against ADP dti-1409 11 20 denv denv NOUN dti-1409 11 21 is be AUX dti-1409 11 22 5-(3,4 5-(3,4 ADJ dti-1409 11 23 - - PUNCT dti-1409 11 24 dichlorophenyl)-n-[2-(p dichlorophenyl)-n-[2-(p NOUN dti-1409 11 25 - - PUNCT dti-1409 11 26 tolyl tolyl ADJ dti-1409 11 27 ) ) PUNCT dti-1409 11 28 benzotriazol-5 benzotriazol-5 PROPN dti-1409 11 29 - - PUNCT dti-1409 11 30 yl]furan-2 yl]furan-2 NUM dti-1409 11 31 - - PUNCT dti-1409 11 32 carboxamide carboxamide NOUN dti-1409 11 33 . . PUNCT dti-1409 12 1 key key ADJ dti-1409 12 2 words word NOUN dti-1409 12 3 : : PUNCT dti-1409 12 4 dengue dengue NOUN dti-1409 12 5 , , PUNCT dti-1409 12 6 β β X dti-1409 12 7 - - ADJ dti-1409 12 8 og og ADJ dti-1409 12 9 pocket pocket NOUN dti-1409 12 10 , , PUNCT dti-1409 12 11 envelope envelope NOUN dti-1409 12 12 protein protein NOUN dti-1409 12 13 , , PUNCT dti-1409 12 14 fusion fusion NOUN dti-1409 12 15 inhibitor inhibitor NOUN dti-1409 12 16 , , PUNCT dti-1409 12 17 molecular molecular ADJ dti-1409 12 18 dynamics dynamic NOUN dti-1409 12 19 citation citation NOUN dti-1409 12 20 : : PUNCT dti-1409 12 21 tambunan tambunan NOUN dti-1409 12 22 et et PROPN dti-1409 12 23 al al PROPN dti-1409 12 24 . . PROPN dti-1409 12 25 screening screen VERB dti-1409 12 26 analogs analog NOUN dti-1409 12 27 of of ADP dti-1409 12 28 β β X dti-1409 12 29 - - ADJ dti-1409 12 30 og og ADJ dti-1409 12 31 pocket pocket NOUN dti-1409 12 32 binder binder NOUN dti-1409 12 33 as as ADP dti-1409 12 34 fusion fusion NOUN dti-1409 12 35 inhibitor inhibitor NOUN dti-1409 12 36 of of ADP dti-1409 12 37 dengue dengue NOUN dti-1409 12 38 virus virus PROPN dti-1409 12 39 2 2 NUM dti-1409 12 40 . . PUNCT dti-1409 12 41 drug drug NOUN dti-1409 12 42 target target NOUN dti-1409 12 43 insights insight VERB dti-1409 12 44 2015:9 2015:9 NUM dti-1409 12 45 33–49 33–49 NUM dti-1409 12 46 doi:10.4137 doi:10.4137 NOUN dti-1409 12 47 / / SYM dti-1409 12 48 dti.s31566 dti.s31566 NOUN dti-1409 12 49 . . PUNCT dti-1409 13 1 type type NOUN dti-1409 13 2 : : PUNCT dti-1409 13 3 original original ADJ dti-1409 13 4 research research NOUN dti-1409 13 5 received receive VERB dti-1409 13 6 : : PUNCT dti-1409 13 7 august august PROPN dti-1409 13 8 25 25 NUM dti-1409 13 9 , , PUNCT dti-1409 13 10 2015 2015 NUM dti-1409 13 11 . . PUNCT dti-1409 14 1 resubmitted resubmitte VERB dti-1409 14 2 : : PUNCT dti-1409 14 3 october october PROPN dti-1409 14 4 18 18 NUM dti-1409 14 5 , , PUNCT dti-1409 14 6 2015 2015 NUM dti-1409 14 7 . . PUNCT dti-1409 15 1 accepted accept VERB dti-1409 15 2 for for ADP dti-1409 15 3 publication publication NOUN dti-1409 15 4 : : PUNCT dti-1409 15 5 october october PROPN dti-1409 15 6 20 20 NUM dti-1409 15 7 , , PUNCT dti-1409 15 8 2015 2015 NUM dti-1409 15 9 . . PUNCT dti-1409 16 1 academic academic ADJ dti-1409 16 2 editor editor NOUN dti-1409 16 3 : : PUNCT dti-1409 16 4 anuj anuj PROPN dti-1409 16 5 chauhan chauhan PROPN dti-1409 16 6 , , PUNCT dti-1409 16 7 editor editor NOUN dti-1409 16 8 in in ADP dti-1409 16 9 chief chief ADJ dti-1409 16 10 peer peer NOUN dti-1409 16 11 review review NOUN dti-1409 16 12 : : PUNCT dti-1409 16 13 seven seven NUM dti-1409 16 14 peer peer NOUN dti-1409 16 15 reviewers reviewer NOUN dti-1409 16 16 contributed contribute VERB dti-1409 16 17 to to ADP dti-1409 16 18 the the DET dti-1409 16 19 peer peer NOUN dti-1409 16 20 review review NOUN dti-1409 16 21 report report NOUN dti-1409 16 22 . . PUNCT dti-1409 17 1 reviewers reviewer NOUN dti-1409 17 2 ’ ' PUNCT dti-1409 17 3 reports report NOUN dti-1409 17 4 totaled total VERB dti-1409 17 5 1531 1531 NUM dti-1409 17 6 words word NOUN dti-1409 17 7 , , PUNCT dti-1409 17 8 excluding exclude VERB dti-1409 17 9 any any DET dti-1409 17 10 confidential confidential ADJ dti-1409 17 11 comments comment NOUN dti-1409 17 12 to to ADP dti-1409 17 13 the the DET dti-1409 17 14 academic academic ADJ dti-1409 17 15 editor editor NOUN dti-1409 17 16 . . PUNCT dti-1409 18 1 funding funding NOUN dti-1409 18 2 : : PUNCT dti-1409 18 3 the the DET dti-1409 18 4 authors author NOUN dti-1409 18 5 are be AUX dti-1409 18 6 grateful grateful ADJ dti-1409 18 7 to to PART dti-1409 18 8 hibah hibah PROPN dti-1409 18 9 klaster klaster PROPN dti-1409 18 10 ui ui PROPN dti-1409 19 1 2016 2016 NUM dti-1409 19 2 no no NOUN dti-1409 19 3 . . PUNCT dti-1409 19 4 3578 3578 NUM dti-1409 19 5 / / SYM dti-1409 19 6 un2.r12/ un2.r12/ PROPN dti-1409 19 7 ppm.00.01/2015 ppm.00.01/2015 PROPN dti-1409 19 8 for for ADP dti-1409 19 9 supporting support VERB dti-1409 19 10 this this DET dti-1409 19 11 research research NOUN dti-1409 19 12 . . PUNCT dti-1409 20 1 the the DET dti-1409 20 2 authors author NOUN dti-1409 20 3 confirm confirm VERB dti-1409 20 4 that that SCONJ dti-1409 20 5 the the DET dti-1409 20 6 funder funder NOUN dti-1409 20 7 had have VERB dti-1409 20 8 no no DET dti-1409 20 9 influence influence NOUN dti-1409 20 10 over over ADP dti-1409 20 11 the the DET dti-1409 20 12 study study NOUN dti-1409 20 13 design design NOUN dti-1409 20 14 , , PUNCT dti-1409 20 15 content content NOUN dti-1409 20 16 of of ADP dti-1409 20 17 the the DET dti-1409 20 18 article article NOUN dti-1409 20 19 , , PUNCT dti-1409 20 20 or or CCONJ dti-1409 20 21 selection selection NOUN dti-1409 20 22 of of ADP dti-1409 20 23 this this DET dti-1409 20 24 journal journal NOUN dti-1409 20 25 . . PUNCT dti-1409 21 1 competing compete VERB dti-1409 21 2 interests interest NOUN dti-1409 21 3 : : PUNCT dti-1409 21 4 authors author NOUN dti-1409 21 5 disclose disclose VERB dti-1409 21 6 no no DET dti-1409 21 7 potential potential ADJ dti-1409 21 8 conflicts conflict NOUN dti-1409 21 9 of of ADP dti-1409 21 10 interest interest NOUN dti-1409 21 11 . . PUNCT dti-1409 22 1 copyright copyright NOUN dti-1409 22 2 : : PUNCT dti-1409 22 3 © © PROPN dti-1409 22 4 the the DET dti-1409 22 5 authors author NOUN dti-1409 22 6 , , PUNCT dti-1409 22 7 publisher publisher NOUN dti-1409 22 8 and and CCONJ dti-1409 22 9 licensee licensee NOUN dti-1409 22 10 libertas liberta NOUN dti-1409 22 11 academica academica PROPN dti-1409 22 12 limited limit VERB dti-1409 22 13 . . PUNCT dti-1409 23 1 this this PRON dti-1409 23 2 is be AUX dti-1409 23 3 an an DET dti-1409 23 4 open open ADJ dti-1409 23 5 - - PUNCT dti-1409 23 6 access access NOUN dti-1409 23 7 article article NOUN dti-1409 23 8 distributed distribute VERB dti-1409 23 9 under under ADP dti-1409 23 10 the the DET dti-1409 23 11 terms term NOUN dti-1409 23 12 of of ADP dti-1409 23 13 the the DET dti-1409 23 14 creative creative ADJ dti-1409 23 15 commons common NOUN dti-1409 23 16 cc cc NOUN dti-1409 23 17 - - PUNCT dti-1409 23 18 by by ADP dti-1409 23 19 - - PUNCT dti-1409 23 20 nc nc PROPN dti-1409 23 21 3.0 3.0 NUM dti-1409 23 22 license license NOUN dti-1409 23 23 . . PUNCT dti-1409 24 1 correspondence correspondence NOUN dti-1409 24 2 : : PUNCT dti-1409 24 3 usman@ui.ac.id usman@ui.ac.id ADJ dti-1409 24 4 paper paper NOUN dti-1409 24 5 subject subject NOUN dti-1409 24 6 to to ADP dti-1409 24 7 independent independent ADJ dti-1409 24 8 expert expert ADJ dti-1409 24 9 blind blind ADJ dti-1409 24 10 peer peer NOUN dti-1409 24 11 review review NOUN dti-1409 24 12 . . PUNCT dti-1409 25 1 all all DET dti-1409 25 2 editorial editorial ADJ dti-1409 25 3 decisions decision NOUN dti-1409 25 4 made make VERB dti-1409 25 5 by by ADP dti-1409 25 6 independent independent ADJ dti-1409 25 7 academic academic ADJ dti-1409 25 8 editor editor NOUN dti-1409 25 9 . . PUNCT dti-1409 26 1 upon upon SCONJ dti-1409 26 2 submission submission NOUN dti-1409 26 3 manuscript manuscript NOUN dti-1409 26 4 was be AUX dti-1409 26 5 subject subject ADJ dti-1409 26 6 to to ADP dti-1409 26 7 antiplagiarism antiplagiarism NOUN dti-1409 26 8 scanning scanning NOUN dti-1409 26 9 . . PUNCT dti-1409 27 1 prior prior ADV dti-1409 27 2 to to ADP dti-1409 27 3 publication publication NOUN dti-1409 27 4 all all DET dti-1409 27 5 authors author NOUN dti-1409 27 6 have have AUX dti-1409 27 7 given give VERB dti-1409 27 8 signed sign VERB dti-1409 27 9 confirmation confirmation NOUN dti-1409 27 10 of of ADP dti-1409 27 11 agreement agreement NOUN dti-1409 27 12 to to ADP dti-1409 27 13 article article NOUN dti-1409 27 14 publication publication NOUN dti-1409 27 15 and and CCONJ dti-1409 27 16 compliance compliance NOUN dti-1409 27 17 with with ADP dti-1409 27 18 all all DET dti-1409 27 19 applicable applicable ADJ dti-1409 27 20 ethical ethical ADJ dti-1409 27 21 and and CCONJ dti-1409 27 22 legal legal ADJ dti-1409 27 23 requirements requirement NOUN dti-1409 27 24 , , PUNCT dti-1409 27 25 including include VERB dti-1409 27 26 the the DET dti-1409 27 27 accuracy accuracy NOUN dti-1409 27 28 of of ADP dti-1409 27 29 author author NOUN dti-1409 27 30 and and CCONJ dti-1409 27 31 contributor contributor NOUN dti-1409 27 32 information information NOUN dti-1409 27 33 , , PUNCT dti-1409 27 34 disclosure disclosure NOUN dti-1409 27 35 of of ADP dti-1409 27 36 competing compete VERB dti-1409 27 37 interests interest NOUN dti-1409 27 38 and and CCONJ dti-1409 27 39 funding funding NOUN dti-1409 27 40 sources source NOUN dti-1409 27 41 , , PUNCT dti-1409 27 42 compliance compliance NOUN dti-1409 27 43 with with ADP dti-1409 27 44 ethical ethical ADJ dti-1409 27 45 requirements requirement NOUN dti-1409 27 46 relating relate VERB dti-1409 27 47 to to ADP dti-1409 27 48 human human ADJ dti-1409 27 49 and and CCONJ dti-1409 27 50 animal animal NOUN dti-1409 27 51 study study NOUN dti-1409 27 52 participants participant NOUN dti-1409 27 53 , , PUNCT dti-1409 27 54 and and CCONJ dti-1409 27 55 compliance compliance NOUN dti-1409 27 56 with with ADP dti-1409 27 57 any any DET dti-1409 27 58 copyright copyright NOUN dti-1409 27 59 requirements requirement NOUN dti-1409 27 60 of of ADP dti-1409 27 61 third third ADJ dti-1409 27 62 parties party NOUN dti-1409 27 63 . . PUNCT dti-1409 28 1 this this DET dti-1409 28 2 journal journal NOUN dti-1409 28 3 is be AUX dti-1409 28 4 a a DET dti-1409 28 5 member member NOUN dti-1409 28 6 of of ADP dti-1409 28 7 the the DET dti-1409 28 8 committee committee NOUN dti-1409 28 9 on on ADP dti-1409 28 10 publication publication NOUN dti-1409 28 11 ethics ethic NOUN dti-1409 28 12 ( ( PUNCT dti-1409 28 13 cope cope PROPN dti-1409 28 14 ) ) PUNCT dti-1409 28 15 . . PUNCT dti-1409 29 1 provenance provenance NOUN dti-1409 29 2 : : PUNCT dti-1409 29 3 the the DET dti-1409 29 4 authors author NOUN dti-1409 29 5 were be AUX dti-1409 29 6 invited invite VERB dti-1409 29 7 to to PART dti-1409 29 8 submit submit VERB dti-1409 29 9 this this DET dti-1409 29 10 paper paper NOUN dti-1409 29 11 . . PUNCT dti-1409 30 1 published publish VERB dti-1409 30 2 by by ADP dti-1409 30 3 libertas liberta NOUN dti-1409 30 4 academica academica PROPN dti-1409 30 5 . . PUNCT dti-1409 31 1 learn learn VERB dti-1409 31 2 more more ADJ dti-1409 31 3 about about ADP dti-1409 31 4 this this DET dti-1409 31 5 journal journal NOUN dti-1409 31 6 . . PUNCT dti-1409 32 1 introduction introduction NOUN dti-1409 32 2 during during ADP dti-1409 32 3 the the DET dti-1409 32 4 last last ADJ dti-1409 32 5 few few ADJ dti-1409 32 6 decades decade NOUN dti-1409 32 7 , , PUNCT dti-1409 32 8 dengue dengue NOUN dti-1409 32 9 fever fever NOUN dti-1409 32 10 has have AUX dti-1409 32 11 been be AUX dti-1409 32 12 the the DET dti-1409 32 13 most most ADV dti-1409 32 14 common common ADJ dti-1409 32 15 infectious infectious ADJ dti-1409 32 16 disease disease NOUN dti-1409 32 17 in in ADP dti-1409 32 18 more more ADJ dti-1409 32 19 than than ADP dti-1409 32 20 100 100 NUM dti-1409 32 21 tropical tropical ADJ dti-1409 32 22 and and CCONJ dti-1409 32 23 subtropical subtropical ADJ dti-1409 32 24 countries country NOUN dti-1409 32 25 . . PUNCT dti-1409 33 1 it it PRON dti-1409 33 2 threatened threaten VERB dti-1409 33 3 .2.5 .2.5 PROPN dti-1409 33 4 billion billion NUM dti-1409 33 5 human human ADJ dti-1409 33 6 life.1–3 life.1–3 NOUN dti-1409 33 7 every every DET dti-1409 33 8 year year NOUN dti-1409 33 9 , , PUNCT dti-1409 33 10 there there PRON dti-1409 33 11 are be VERB dti-1409 33 12 ~100 ~100 NUM dti-1409 33 13 million million NUM dti-1409 33 14 cases case NOUN dti-1409 33 15 of of ADP dti-1409 33 16 dengue dengue NOUN dti-1409 33 17 fever fever NOUN dti-1409 33 18 . . PUNCT dti-1409 34 1 among among ADP dti-1409 34 2 them they PRON dti-1409 34 3 , , PUNCT dti-1409 34 4 500,000 500,000 NUM dti-1409 34 5 cases case NOUN dti-1409 34 6 lead lead VERB dti-1409 34 7 to to ADP dti-1409 34 8 hospitalization hospitalization NOUN dti-1409 34 9 and and CCONJ dti-1409 34 10 25,000 25,000 NUM dti-1409 34 11 cases case NOUN dti-1409 34 12 lead lead VERB dti-1409 34 13 to to ADP dti-1409 34 14 death.4 death.4 NOUN dti-1409 34 15 according accord VERB dti-1409 34 16 to to ADP dti-1409 34 17 the the DET dti-1409 34 18 data datum NOUN dti-1409 34 19 from from ADP dti-1409 34 20 all all ADV dti-1409 34 21 over over ADP dti-1409 34 22 the the DET dti-1409 34 23 world world NOUN dti-1409 34 24 , , PUNCT dti-1409 34 25 asia asia PROPN dti-1409 34 26 is be AUX dti-1409 34 27 ranked rank VERB dti-1409 34 28 as as ADP dti-1409 34 29 top top ADJ dti-1409 34 30 one one NUM dti-1409 34 31 in in ADP dti-1409 34 32 terms term NOUN dti-1409 34 33 of of ADP dti-1409 34 34 dengue dengue NOUN dti-1409 34 35 cases case NOUN dti-1409 34 36 per per ADP dti-1409 34 37 year year NOUN dti-1409 34 38 . . PUNCT dti-1409 35 1 meanwhile meanwhile ADV dti-1409 35 2 , , PUNCT dti-1409 35 3 according accord VERB dti-1409 35 4 to to ADP dti-1409 35 5 world world PROPN dti-1409 35 6 health health NOUN dti-1409 35 7 organization organization NOUN dti-1409 35 8 , , PUNCT dti-1409 35 9 indonesia indonesia PROPN dti-1409 35 10 has have VERB dti-1409 35 11 the the DET dti-1409 35 12 highest high ADJ dti-1409 35 13 number number NOUN dti-1409 35 14 of of ADP dti-1409 35 15 dengue dengue NOUN dti-1409 35 16 infections infection NOUN dti-1409 35 17 in in ADP dti-1409 35 18 southeast southeast PROPN dti-1409 35 19 asia.5 asia.5 NOUN dti-1409 35 20 dengue dengue NOUN dti-1409 35 21 has have AUX dti-1409 35 22 become become VERB dti-1409 35 23 a a DET dti-1409 35 24 public public ADJ dti-1409 35 25 health health NOUN dti-1409 35 26 problem problem NOUN dti-1409 35 27 during during ADP dti-1409 35 28 the the DET dti-1409 35 29 last last ADJ dti-1409 35 30 41 41 NUM dti-1409 35 31     SPACE dti-1409 35 32 years year NOUN dti-1409 35 33 in in ADP dti-1409 35 34 indonesia indonesia PROPN dti-1409 35 35 . . PUNCT dti-1409 36 1 in in ADP dti-1409 36 2 1968 1968 NUM dti-1409 36 3 , , PUNCT dti-1409 36 4 dengue dengue NOUN dti-1409 36 5 was be AUX dti-1409 36 6 found find VERB dti-1409 36 7 for for ADP dti-1409 36 8 the the DET dti-1409 36 9 first first ADJ dti-1409 36 10 time time NOUN dti-1409 36 11 in in ADP dti-1409 36 12 surabaya surabaya PROPN dti-1409 36 13 , , PUNCT dti-1409 36 14 and and CCONJ dti-1409 36 15 since since SCONJ dti-1409 36 16 then then ADV dti-1409 36 17 the the DET dti-1409 36 18 number number NOUN dti-1409 36 19 of of ADP dti-1409 36 20 cases case NOUN dti-1409 36 21 has have AUX dti-1409 36 22 continued continue VERB dti-1409 36 23 to to PART dti-1409 36 24 rise rise VERB dti-1409 36 25 , , PUNCT dti-1409 36 26 from from ADP dti-1409 36 27 58 58 NUM dti-1409 36 28     SPACE dti-1409 36 29 cases case NOUN dti-1409 36 30 in in ADP dti-1409 36 31 1968 1968 NUM dti-1409 36 32 to to ADP dti-1409 36 33 158,912 158,912 NUM dti-1409 36 34 cases case NOUN dti-1409 36 35 in in ADP dti-1409 36 36 2009 2009 NUM dti-1409 36 37 . . PUNCT dti-1409 37 1 there there PRON dti-1409 37 2 is be VERB dti-1409 37 3 also also ADV dti-1409 37 4 a a DET dti-1409 37 5 massive massive ADJ dti-1409 37 6 increase increase NOUN dti-1409 37 7 in in ADP dti-1409 37 8 the the DET dti-1409 37 9 number number NOUN dti-1409 37 10 of of ADP dti-1409 37 11 endemic endemic ADJ dti-1409 37 12 provinces province NOUN dti-1409 37 13 and and CCONJ dti-1409 37 14 cities city NOUN dti-1409 37 15 , , PUNCT dti-1409 37 16 from from ADP dti-1409 37 17 2 2 NUM dti-1409 37 18 provinces province NOUN dti-1409 37 19 and and CCONJ dti-1409 37 20 2 2 NUM dti-1409 37 21 cities city NOUN dti-1409 37 22 to to ADP dti-1409 37 23 32 32 NUM dti-1409 37 24 ( ( PUNCT dti-1409 37 25 97 97 NUM dti-1409 37 26 % % NOUN dti-1409 37 27 ) ) PUNCT dti-1409 37 28 provinces province NOUN dti-1409 37 29 and and CCONJ dti-1409 37 30 382 382 NUM dti-1409 37 31 ( ( PUNCT dti-1409 37 32 77 77 NUM dti-1409 37 33 % % NOUN dti-1409 37 34 ) ) PUNCT dti-1409 37 35 cities city NOUN dti-1409 37 36 , , PUNCT dti-1409 37 37 respectively respectively ADV dti-1409 37 38 , , PUNCT dti-1409 37 39 in in ADP dti-1409 37 40 2009.5 2009.5 NUM dti-1409 37 41 despite despite SCONJ dti-1409 37 42 a a DET dti-1409 37 43 huge huge ADJ dti-1409 37 44 number number NOUN dti-1409 37 45 of of ADP dti-1409 37 46 dengue dengue NOUN dti-1409 37 47 infections infection NOUN dti-1409 37 48 all all ADV dti-1409 37 49 over over ADP dti-1409 37 50 the the DET dti-1409 37 51 world world NOUN dti-1409 37 52 yearly yearly ADV dti-1409 37 53 , , PUNCT dti-1409 37 54 there there PRON dti-1409 37 55 is be VERB dti-1409 37 56 no no DET dti-1409 37 57 effective effective ADJ dti-1409 37 58 therapeutic therapeutic ADJ dti-1409 37 59 treatment treatment NOUN dti-1409 37 60 available available ADJ dti-1409 37 61 in in ADP dti-1409 37 62 the the DET dti-1409 37 63 market market NOUN dti-1409 37 64 until until ADP dti-1409 37 65 now now ADV dti-1409 37 66 . . PUNCT dti-1409 38 1 the the DET dti-1409 38 2 current current ADJ dti-1409 38 3 method method NOUN dti-1409 38 4 for for ADP dti-1409 38 5 controlling control VERB dti-1409 38 6 the the DET dti-1409 38 7 spread spread NOUN dti-1409 38 8 of of ADP dti-1409 38 9 the the DET dti-1409 38 10 disease disease NOUN dti-1409 38 11 is be AUX dti-1409 38 12 by by ADP dti-1409 38 13 controlling control VERB dti-1409 38 14 its its PRON dti-1409 38 15 vector vector NOUN dti-1409 38 16 , , PUNCT dti-1409 38 17 aedes aedes PROPN dti-1409 38 18 aegypti aegypti PROPN dti-1409 38 19 . . PUNCT dti-1409 39 1 the the DET dti-1409 39 2 currently currently ADV dti-1409 39 3 available available ADJ dti-1409 39 4 healing healing NOUN dti-1409 39 5 methods method NOUN dti-1409 39 6 are be AUX dti-1409 39 7 supportive supportive ADJ dti-1409 39 8 therapies therapy NOUN dti-1409 39 9 that that PRON dti-1409 39 10 involve involve VERB dti-1409 39 11 body body NOUN dti-1409 39 12 fluid fluid ADJ dti-1409 39 13 replacement replacement NOUN dti-1409 39 14 therapy therapy NOUN dti-1409 39 15 , , PUNCT dti-1409 39 16 analgesic analgesic ADJ dti-1409 39 17 administration administration NOUN dti-1409 39 18 , , PUNCT dti-1409 39 19 and and CCONJ dti-1409 39 20 total total ADJ dti-1409 39 21 bed bed NOUN dti-1409 39 22 rest rest NOUN dti-1409 39 23 . . PUNCT dti-1409 40 1 scientists scientist NOUN dti-1409 40 2 have have AUX dti-1409 40 3 also also ADV dti-1409 40 4 tried try VERB dti-1409 40 5 to to PART dti-1409 40 6 develop develop VERB dti-1409 40 7 vaccine vaccine NOUN dti-1409 40 8 to to PART dti-1409 40 9 reduce reduce VERB dti-1409 40 10 the the DET dti-1409 40 11 incidence incidence ADJ dti-1409 40 12 rate rate NOUN dti-1409 40 13 of of ADP dti-1409 40 14 dengue dengue NOUN dti-1409 40 15 fever fever NOUN dti-1409 40 16 ; ; PUNCT dti-1409 40 17 however however ADV dti-1409 40 18 , , PUNCT dti-1409 40 19 the the DET dti-1409 40 20 world world NOUN dti-1409 40 21 ’s ’s PART dti-1409 40 22 first first ADJ dti-1409 40 23 dengue dengue NOUN dti-1409 40 24 vaccine vaccine NOUN dti-1409 40 25 is be AUX dti-1409 40 26 still still ADV dti-1409 40 27 undergoing undergo VERB dti-1409 40 28 phase phase NOUN dti-1409 40 29 3 3 NUM dti-1409 40 30 clinical clinical ADJ dti-1409 40 31 trial trial NOUN dti-1409 40 32 and and CCONJ dti-1409 40 33 is be AUX dti-1409 40 34 expected expect VERB dti-1409 40 35 to to PART dti-1409 40 36 be be AUX dti-1409 40 37 in in ADP dti-1409 40 38 the the DET dti-1409 40 39 market market NOUN dti-1409 40 40 by by ADP dti-1409 40 41 2016 2016 NUM dti-1409 40 42 . . PUNCT dti-1409 41 1 this this DET dti-1409 41 2 vaccine vaccine NOUN dti-1409 41 3 only only ADV dti-1409 41 4 gives give VERB dti-1409 41 5 protection protection NOUN dti-1409 41 6 from from ADP dti-1409 41 7 three three NUM dti-1409 41 8 out out ADP dti-1409 41 9 of of ADP dti-1409 41 10 five five NUM dti-1409 41 11 serotypes serotype NOUN dti-1409 41 12 of of ADP dti-1409 41 13 dengue dengue NOUN dti-1409 41 14 virus virus NOUN dti-1409 41 15 ( ( PUNCT dti-1409 41 16 denv).6 denv).6 PROPN dti-1409 41 17 the the DET dti-1409 41 18 existence existence NOUN dti-1409 41 19 of of ADP dti-1409 41 20 these these DET dti-1409 41 21 five five NUM dti-1409 41 22 serotypes serotype NOUN dti-1409 41 23 of of ADP dti-1409 41 24 denv denv NOUN dti-1409 41 25 has have AUX dti-1409 41 26 hindered hinder VERB dti-1409 41 27 the the DET dti-1409 41 28 efforts effort NOUN dti-1409 41 29 of of ADP dti-1409 41 30 developing develop VERB dti-1409 41 31 effective effective ADJ dti-1409 41 32 vaccine vaccine NOUN dti-1409 41 33 against against ADP dti-1409 41 34 them they PRON dti-1409 41 35 . . PUNCT dti-1409 42 1 infection infection NOUN dti-1409 42 2 by by ADP dti-1409 42 3 one one NUM dti-1409 42 4 denv denv NOUN dti-1409 42 5 serotype serotype NOUN dti-1409 42 6 does do AUX dti-1409 42 7 not not PART dti-1409 42 8 give give VERB dti-1409 42 9 protective protective ADJ dti-1409 42 10 immunity immunity NOUN dti-1409 42 11 against against ADP dti-1409 42 12 other other ADJ dti-1409 42 13 serotypes serotype NOUN dti-1409 42 14 . . PUNCT dti-1409 43 1 in in ADP dti-1409 43 2 fact fact NOUN dti-1409 43 3 , , PUNCT dti-1409 43 4 subsequent subsequent ADJ dti-1409 43 5 infection infection NOUN dti-1409 43 6 by by ADP dti-1409 43 7 a a DET dti-1409 43 8 different different ADJ dti-1409 43 9 denv denv NOUN dti-1409 43 10 serotype serotype NOUN dti-1409 43 11 has have AUX dti-1409 43 12 led lead VERB dti-1409 43 13 to to ADP dti-1409 43 14 the the DET dti-1409 43 15 increase increase NOUN dti-1409 43 16 in in ADP dti-1409 43 17 viral viral ADJ dti-1409 43 18 replication replication NOUN dti-1409 43 19 and and CCONJ dti-1409 43 20 the the DET dti-1409 43 21 escalation escalation NOUN dti-1409 43 22 of of ADP dti-1409 43 23 disease disease NOUN dti-1409 43 24 severity severity NOUN dti-1409 43 25 into into ADP dti-1409 43 26 dengue dengue NOUN dti-1409 43 27 hemorrhagic hemorrhagic NOUN dti-1409 43 28 fever fever NOUN dti-1409 43 29 and and CCONJ dti-1409 43 30 dengue dengue NOUN dti-1409 43 31 shock shock NOUN dti-1409 43 32 syndrome syndrome NOUN dti-1409 43 33 through through ADP dti-1409 43 34 a a DET dti-1409 43 35 process process NOUN dti-1409 43 36 known know VERB dti-1409 43 37 as as ADP dti-1409 43 38 antibody antibody NOUN dti-1409 43 39 - - PUNCT dti-1409 43 40 dependent dependent ADJ dti-1409 43 41 enhancement.7,8 enhancement.7,8 NOUN dti-1409 43 42 hence hence ADV dti-1409 43 43 , , PUNCT dti-1409 43 44 an an DET dti-1409 43 45 effective effective ADJ dti-1409 43 46 vaccine vaccine NOUN dti-1409 43 47 must must AUX dti-1409 43 48 give give VERB dti-1409 43 49 protective protective ADJ dti-1409 43 50 immunity immunity NOUN dti-1409 43 51 against against ADP dti-1409 43 52 all all DET dti-1409 43 53 five five NUM dti-1409 43 54 serotypes serotype NOUN dti-1409 43 55 of of ADP dti-1409 43 56 denv denv NOUN dti-1409 43 57 at at ADP dti-1409 43 58 once once ADV dti-1409 43 59 . . PUNCT dti-1409 44 1 based base VERB dti-1409 44 2 on on ADP dti-1409 44 3 these these DET dti-1409 44 4 reasons reason NOUN dti-1409 44 5 , , PUNCT dti-1409 44 6 the the DET dti-1409 44 7 development development NOUN dti-1409 44 8 of of ADP dti-1409 44 9 antiviral antiviral ADJ dti-1409 44 10 agent agent NOUN dti-1409 44 11 as as ADP dti-1409 44 12 a a DET dti-1409 44 13 therapeutic therapeutic ADJ dti-1409 44 14 option option NOUN dti-1409 44 15 is be AUX dti-1409 44 16 urgently urgently ADV dti-1409 44 17 needed need VERB dti-1409 44 18 , , PUNCT dti-1409 44 19 especially especially ADV dti-1409 44 20 in in ADP dti-1409 44 21 times time NOUN dti-1409 44 22 of of ADP dti-1409 44 23 outbreak outbreak NOUN dti-1409 44 24 . . PUNCT dti-1409 45 1 over over ADP dti-1409 45 2 the the DET dti-1409 45 3 past past ADJ dti-1409 45 4 few few ADJ dti-1409 45 5 decades decade NOUN dti-1409 45 6 , , PUNCT dti-1409 45 7 major major ADJ dti-1409 45 8 advances advance NOUN dti-1409 45 9 have have AUX dti-1409 45 10 occurred occur VERB dti-1409 45 11 in in ADP dti-1409 45 12 the the DET dti-1409 45 13 development development NOUN dti-1409 45 14 of of ADP dti-1409 45 15 antiviral antiviral ADJ dti-1409 45 16 drugs drug NOUN dti-1409 45 17 against against ADP dti-1409 45 18 denv denv NOUN dti-1409 45 19 . . PUNCT dti-1409 46 1 several several ADJ dti-1409 46 2 approaches approach NOUN dti-1409 46 3 have have AUX dti-1409 46 4 been be AUX dti-1409 46 5 reported report VERB dti-1409 46 6 , , PUNCT dti-1409 46 7 including include VERB dti-1409 46 8 inhibitor inhibitor NOUN dti-1409 46 9 of of ADP dti-1409 46 10 nucleoside nucleoside NOUN dti-1409 46 11 triphosphate,9 triphosphate,9 ADJ dti-1409 46 12 suppressor suppressor NOUN dti-1409 46 13 of of ADP dti-1409 46 14 viral viral ADJ dti-1409 46 15 rna rna NOUN dti-1409 46 16 synthesis,10 synthesis,10 NOUN dti-1409 46 17 inhibitor inhibitor NOUN dti-1409 46 18 of of ADP dti-1409 46 19 protease protease NOUN dti-1409 46 20 and and CCONJ dti-1409 46 21 helicase helicase NOUN dti-1409 46 22 activities activity NOUN dti-1409 46 23 of of ADP dti-1409 46 24 denv denv PROPN dti-1409 46 25 ns3,11 ns3,11 PROPN dti-1409 46 26 journal journal PROPN dti-1409 46 27 name name PROPN dti-1409 46 28 : : PUNCT dti-1409 46 29 drug drug NOUN dti-1409 46 30 target target NOUN dti-1409 46 31 insights insight NOUN dti-1409 46 32 journal journal NOUN dti-1409 46 33 type type NOUN dti-1409 46 34 : : PUNCT dti-1409 46 35 original original ADJ dti-1409 46 36 research research NOUN dti-1409 46 37 year year NOUN dti-1409 46 38 : : PUNCT dti-1409 46 39 2015 2015 NUM dti-1409 46 40 volume volume NOUN dti-1409 46 41 : : PUNCT dti-1409 46 42 9 9 NUM dti-1409 46 43 running run VERB dti-1409 46 44 head head NOUN dti-1409 46 45 verso verso NOUN dti-1409 46 46 : : PUNCT dti-1409 46 47 tambunan tambunan NOUN dti-1409 46 48 et et NOUN dti-1409 46 49 al al PROPN dti-1409 46 50 running run VERB dti-1409 46 51 head head NOUN dti-1409 46 52 recto recto NOUN dti-1409 46 53 : : PUNCT dti-1409 46 54 screening screen VERB dti-1409 46 55 analogs analog NOUN dti-1409 46 56 of of ADP dti-1409 46 57 β β X dti-1409 46 58 - - ADJ dti-1409 46 59 og og ADJ dti-1409 46 60 pocket pocket NOUN dti-1409 46 61 binder binder NOUN dti-1409 46 62 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 PROPN dti-1409 46 63 http://www.la-press.com http://www.la-press.com X dti-1409 46 64 http://dx.doi.org/10.4137/dti.s31566 http://dx.doi.org/10.4137/dti.s31566 PROPN dti-1409 46 65 http://creativecommons.org/licenses/by-nc/3.0/ http://creativecommons.org/licenses/by-nc/3.0/ PROPN dti-1409 46 66 http://creativecommons.org/licenses/by-nc/3.0/ http://creativecommons.org/licenses/by-nc/3.0/ NOUN dti-1409 46 67 mailto:usman@ui.ac.id mailto:usman@ui.ac.id PROPN dti-1409 47 1 http://www.la-press.com http://www.la-press.com X dti-1409 47 2 http://www.la-press.com/drg-target-insights-journal-j23 http://www.la-press.com/drg-target-insights-journal-j23 PROPN dti-1409 47 3 tambunan tambunan PROPN dti-1409 47 4 et et NOUN dti-1409 47 5 al al PROPN dti-1409 47 6 34 34 NUM dti-1409 47 7 drug drug NOUN dti-1409 47 8 target target NOUN dti-1409 47 9 insights insight VERB dti-1409 47 10 2015:9 2015:9 NUM dti-1409 47 11 peptides peptide NOUN dti-1409 47 12 that that PRON dti-1409 47 13 mimic mimic VERB dti-1409 47 14 the the DET dti-1409 47 15 conserved conserve VERB dti-1409 47 16 protein protein NOUN dti-1409 47 17 cleavage cleavage NOUN dti-1409 47 18 sites,12 sites,12 NOUN dti-1409 47 19 host host NOUN dti-1409 47 20 alpha alpha NOUN dti-1409 47 21 - - PUNCT dti-1409 47 22 glucosidase glucosidase ADJ dti-1409 47 23 inhibitors inhibitor NOUN dti-1409 47 24 that that PRON dti-1409 47 25 suppress suppress VERB dti-1409 47 26 viral viral ADJ dti-1409 47 27 secretion secretion NOUN dti-1409 47 28 and and CCONJ dti-1409 47 29 infection,13,14 infection,13,14 ADP dti-1409 47 30 inhibitor inhibitor NOUN dti-1409 47 31 of of ADP dti-1409 47 32 c c NOUN dti-1409 47 33 - - PUNCT dti-1409 47 34 src src NOUN dti-1409 47 35 protein protein NOUN dti-1409 47 36 kinase kinase NOUN dti-1409 47 37 that that PRON dti-1409 47 38 inhibits inhibit VERB dti-1409 47 39 viral viral ADJ dti-1409 47 40 assembly assembly NOUN dti-1409 47 41 and and CCONJ dti-1409 47 42 maturation,15 maturation,15 ADJ dti-1409 47 43 monoclonal monoclonal NOUN dti-1409 47 44 antibody,16,17 antibody,16,17 ADJ dti-1409 47 45 inhibitor inhibitor NOUN dti-1409 47 46 of of ADP dti-1409 47 47 domain domain NOUN dti-1409 47 48 iii iii NOUN dti-1409 47 49 of of ADP dti-1409 47 50 fusion fusion NOUN dti-1409 47 51 protein,18 protein,18 NOUN dti-1409 47 52 inhibitor inhibitor NOUN dti-1409 47 53 of of ADP dti-1409 47 54 envelope envelope NOUN dti-1409 47 55 protein,19 protein,19 NOUN dti-1409 47 56 and and CCONJ dti-1409 47 57 polyanions polyanion NOUN dti-1409 47 58 preventing prevent VERB dti-1409 47 59 viral viral ADJ dti-1409 47 60 binding bind VERB dti-1409 47 61 to to ADP dti-1409 47 62 host host NOUN dti-1409 47 63 cell cell NOUN dti-1409 47 64 receptor.20 receptor.20 NOUN dti-1409 47 65 in in ADP dti-1409 47 66 silico silico NOUN dti-1409 47 67 screening screening NOUN dti-1409 47 68 of of ADP dti-1409 47 69 database database NOUN dti-1409 47 70 of of ADP dti-1409 47 71 chemical chemical NOUN dti-1409 47 72 compounds compound NOUN dti-1409 47 73 has have AUX dti-1409 47 74 currently currently ADV dti-1409 47 75 evolved evolve VERB dti-1409 47 76 as as ADP dti-1409 47 77 a a DET dti-1409 47 78 promising promising ADJ dti-1409 47 79 approach approach NOUN dti-1409 47 80 to to PART dti-1409 47 81 identify identify VERB dti-1409 47 82 lead lead NOUN dti-1409 47 83 compounds compound NOUN dti-1409 47 84 . . PUNCT dti-1409 48 1 in in ADP dti-1409 48 2 silico silico NOUN dti-1409 48 3 approach approach NOUN dti-1409 48 4 has have AUX dti-1409 48 5 become become VERB dti-1409 48 6 inseparable inseparable ADJ dti-1409 48 7 part part NOUN dti-1409 48 8 of of ADP dti-1409 48 9 drug drug NOUN dti-1409 48 10 design design NOUN dti-1409 48 11 and and CCONJ dti-1409 48 12 development development NOUN dti-1409 48 13 . . PUNCT dti-1409 49 1 although although SCONJ dti-1409 49 2 in in ADP dti-1409 49 3 silico silico NOUN dti-1409 49 4 screening screen VERB dti-1409 49 5 requires require VERB dti-1409 49 6 the the DET dti-1409 49 7 knowledge knowledge NOUN dti-1409 49 8 of of ADP dti-1409 49 9 three three NUM dti-1409 49 10 - - PUNCT dti-1409 49 11 dimensional dimensional ADJ dti-1409 49 12 ( ( PUNCT dti-1409 49 13 3d 3d NOUN dti-1409 49 14 ) ) PUNCT dti-1409 49 15 structure structure NOUN dti-1409 49 16 of of ADP dti-1409 49 17 the the DET dti-1409 49 18 target target NOUN dti-1409 49 19 , , PUNCT dti-1409 49 20 it it PRON dti-1409 49 21 has have AUX dti-1409 49 22 generated generate VERB dti-1409 49 23 satisfying satisfying ADJ dti-1409 49 24 result result NOUN dti-1409 49 25 in in ADP dti-1409 49 26 a a DET dti-1409 49 27 number number NOUN dti-1409 49 28 of of ADP dti-1409 49 29 systems.21–24 systems.21–24 NOUN dti-1409 49 30 previous previous ADJ dti-1409 49 31 research research NOUN dti-1409 49 32 revealed reveal VERB dti-1409 49 33 that that SCONJ dti-1409 49 34 the the DET dti-1409 49 35 crystal crystal NOUN dti-1409 49 36 structure structure NOUN dti-1409 49 37 of of ADP dti-1409 49 38 the the DET dti-1409 49 39 soluble soluble ADJ dti-1409 49 40 ectodomain ectodomain NOUN dti-1409 49 41 of of ADP dti-1409 49 42 denv-2 denv-2 PROPN dti-1409 49 43 envelope envelope NOUN dti-1409 49 44 has have VERB dti-1409 49 45 a a DET dti-1409 49 46 hydrophobic hydrophobic NOUN dti-1409 49 47 pocket pocket NOUN dti-1409 49 48 residing reside VERB dti-1409 49 49 in in ADP dti-1409 49 50 the the DET dti-1409 49 51 hinge hinge NOUN dti-1409 49 52 region region NOUN dti-1409 49 53 between between ADP dti-1409 49 54 domains domain NOUN dti-1409 49 55 i i PRON dti-1409 49 56 and and CCONJ dti-1409 49 57     SPACE dti-1409 49 58 ii ii NOUN dti-1409 49 59 . . PUNCT dti-1409 50 1 this this DET dti-1409 50 2 hydrophobic hydrophobic NOUN dti-1409 50 3 pocket pocket NOUN dti-1409 50 4 binds bind VERB dti-1409 50 5 to to ADP dti-1409 50 6 a a DET dti-1409 50 7 small small ADJ dti-1409 50 8 detergent detergent NOUN dti-1409 50 9 molecule molecule NOUN dti-1409 50 10 , , PUNCT dti-1409 50 11 n n CCONJ dti-1409 50 12 - - PUNCT dti-1409 50 13 octyl octyl NOUN dti-1409 50 14 - - PUNCT dti-1409 50 15 β β NOUN dti-1409 50 16 - - ADJ dti-1409 50 17 d d NOUN dti-1409 50 18 - - NOUN dti-1409 50 19 glucoside glucoside NOUN dti-1409 50 20 ( ( PUNCT dti-1409 50 21 β β NOUN dti-1409 50 22 - - NOUN dti-1409 50 23 og og INTJ dti-1409 50 24 ) ) PUNCT dti-1409 50 25 ; ; PUNCT dti-1409 50 26 therefore therefore ADV dti-1409 50 27 , , PUNCT dti-1409 50 28 it it PRON dti-1409 50 29 is be AUX dti-1409 50 30 known know VERB dti-1409 50 31 as as ADP dti-1409 50 32 β β NOUN dti-1409 50 33 - - ADJ dti-1409 50 34 og og ADJ dti-1409 50 35 binding bind VERB dti-1409 50 36 pocket pocket NOUN dti-1409 50 37 and and CCONJ dti-1409 50 38 was be AUX dti-1409 50 39 proposed propose VERB dti-1409 50 40 as as ADP dti-1409 50 41 an an DET dti-1409 50 42 appropriate appropriate ADJ dti-1409 50 43 target target NOUN dti-1409 50 44 for for ADP dti-1409 50 45 developing develop VERB dti-1409 50 46 small small ADJ dti-1409 50 47 - - PUNCT dti-1409 50 48 molecule molecule NOUN dti-1409 50 49 inhibitors inhibitor NOUN dti-1409 50 50 of of ADP dti-1409 50 51 viral viral ADJ dti-1409 50 52 - - PUNCT dti-1409 50 53 host host NOUN dti-1409 50 54 fusion fusion NOUN dti-1409 50 55 process.25 process.25 NOUN dti-1409 50 56 in in ADP dti-1409 50 57 this this DET dti-1409 50 58 research research NOUN dti-1409 50 59 , , PUNCT dti-1409 50 60 we we PRON dti-1409 50 61 searched search VERB dti-1409 50 62 antiviral antiviral ADJ dti-1409 50 63 candidates candidate NOUN dti-1409 50 64 through through ADP dti-1409 50 65 virtual virtual ADJ dti-1409 50 66 screening screening NOUN dti-1409 50 67 of of ADP dti-1409 50 68 chemical chemical NOUN dti-1409 50 69 compounds compound NOUN dti-1409 50 70 using use VERB dti-1409 50 71 β β NOUN dti-1409 50 72 - - ADJ dti-1409 50 73 og og ADJ dti-1409 50 74 pocket pocket NOUN dti-1409 50 75 as as ADP dti-1409 50 76 the the DET dti-1409 50 77 target target NOUN dti-1409 50 78 protein protein NOUN dti-1409 50 79 . . PUNCT dti-1409 51 1 the the DET dti-1409 51 2 compounds compound NOUN dti-1409 51 3 used use VERB dti-1409 51 4 in in ADP dti-1409 51 5 this this DET dti-1409 51 6 research research NOUN dti-1409 51 7 are be AUX dti-1409 51 8 commercially commercially ADV dti-1409 51 9 available available ADJ dti-1409 51 10 analogs analog NOUN dti-1409 51 11 ( ( PUNCT dti-1409 51 12 90 90 NUM dti-1409 51 13 % % NOUN dti-1409 51 14 resemblance resemblance NOUN dti-1409 51 15 ) ) PUNCT dti-1409 51 16 of of ADP dti-1409 51 17 β β X dti-1409 51 18 - - ADJ dti-1409 51 19 og og ADJ dti-1409 51 20 pocket pocket NOUN dti-1409 51 21 binder binder NOUN dti-1409 51 22 compounds compound NOUN dti-1409 51 23 ( ( PUNCT dti-1409 51 24 β β NOUN dti-1409 51 25 - - PUNCT dti-1409 51 26 og og INTJ dti-1409 51 27 , , PUNCT dti-1409 51 28 as as ADP dti-1409 51 29 a a DET dti-1409 51 30 natural natural ADJ dti-1409 51 31 ligand ligand NOUN dti-1409 51 32 of of ADP dti-1409 51 33 this this DET dti-1409 51 34 pocket pocket NOUN dti-1409 51 35 ) ) PUNCT dti-1409 51 36 and and CCONJ dti-1409 51 37 the the DET dti-1409 51 38 compounds compound NOUN dti-1409 51 39 used use VERB dti-1409 51 40 in in ADP dti-1409 51 41 poh poh PROPN dti-1409 51 42 et et PROPN dti-1409 51 43 al’s,22 al’s,22 PROPN dti-1409 51 44 kampmann kampmann PROPN dti-1409 51 45 et et PROPN dti-1409 51 46 al’s,23 al’s,23 PROPN dti-1409 51 47 and and CCONJ dti-1409 51 48 yennamalli yennamalli PROPN dti-1409 51 49 et et PROPN dti-1409 51 50 al al PROPN dti-1409 51 51 ’s ’s PART dti-1409 51 52 research.21 research.21 VERB dti-1409 51 53 this this DET dti-1409 51 54 research research NOUN dti-1409 51 55 aims aim VERB dti-1409 51 56 to to PART dti-1409 51 57 find find VERB dti-1409 51 58 new new ADJ dti-1409 51 59 antiviral antiviral ADJ dti-1409 51 60 candidates candidate NOUN dti-1409 51 61 against against ADP dti-1409 51 62 denv denv NOUN dti-1409 51 63 that that PRON dti-1409 51 64 are be AUX dti-1409 51 65 analogs analog NOUN dti-1409 51 66 of of ADP dti-1409 51 67 β β X dti-1409 51 68 - - ADJ dti-1409 51 69 og og ADJ dti-1409 51 70 pocket pocket NOUN dti-1409 51 71 binder binder NOUN dti-1409 51 72 of of ADP dti-1409 51 73 denv denv NOUN dti-1409 51 74 envelope envelope NOUN dti-1409 51 75 protein protein NOUN dti-1409 51 76 according accord VERB dti-1409 51 77 to to ADP dti-1409 51 78 previous previous ADJ dti-1409 51 79 research21–23,25 research21–23,25 PROPN dti-1409 51 80 through through ADP dti-1409 51 81 molecular molecular ADJ dti-1409 51 82 docking docking NOUN dti-1409 51 83 and and CCONJ dti-1409 51 84 dynamics dynamic NOUN dti-1409 51 85 simulation simulation NOUN dti-1409 51 86 . . PUNCT dti-1409 52 1 this this DET dti-1409 52 2 research research NOUN dti-1409 52 3 is be AUX dti-1409 52 4 expected expect VERB dti-1409 52 5 to to PART dti-1409 52 6 serve serve VERB dti-1409 52 7 benefit benefit NOUN dti-1409 52 8 in in ADP dti-1409 52 9 the the DET dti-1409 52 10 efforts effort NOUN dti-1409 52 11 of of ADP dti-1409 52 12 antiviral antiviral ADJ dti-1409 52 13 development development NOUN dti-1409 52 14 against against ADP dti-1409 52 15 denv denv NOUN dti-1409 52 16 and and CCONJ dti-1409 52 17 to to PART dti-1409 52 18 be be AUX dti-1409 52 19 available available ADJ dti-1409 52 20 in in ADP dti-1409 52 21 the the DET dti-1409 52 22 market market NOUN dti-1409 52 23 ; ; PUNCT dti-1409 52 24 hence hence ADV dti-1409 52 25 its its PRON dti-1409 52 26 existence existence NOUN dti-1409 52 27 would would AUX dti-1409 52 28 help help VERB dti-1409 52 29 to to PART dti-1409 52 30 reduce reduce VERB dti-1409 52 31 the the DET dti-1409 52 32 incidence incidence ADJ dti-1409 52 33 rate rate NOUN dti-1409 52 34 of of ADP dti-1409 52 35 dengue dengue NOUN dti-1409 52 36 fever fever NOUN dti-1409 52 37 . . PUNCT dti-1409 53 1 research research NOUN dti-1409 53 2 methodology methodology NOUN dti-1409 53 3 tools tool NOUN dti-1409 53 4 and and CCONJ dti-1409 53 5 materials material NOUN dti-1409 53 6 . . PUNCT dti-1409 54 1 this this DET dti-1409 54 2 research research NOUN dti-1409 54 3 was be AUX dti-1409 54 4 conducted conduct VERB dti-1409 54 5 in in ADP dti-1409 54 6 silico silico NOUN dti-1409 54 7 by by ADP dti-1409 54 8 using use VERB dti-1409 54 9 bioinformatics bioinformatic NOUN dti-1409 54 10 tools.26,27 tools.26,27 ADJ dti-1409 54 11 several several ADJ dti-1409 54 12 online online ADJ dti-1409 54 13 and and CCONJ dti-1409 54 14 offline offline ADJ dti-1409 54 15 software software NOUN dti-1409 54 16 were be AUX dti-1409 54 17 used use VERB dti-1409 54 18 in in ADP dti-1409 54 19 this this DET dti-1409 54 20 research research NOUN dti-1409 54 21 . . PUNCT dti-1409 55 1 offline offline ADJ dti-1409 55 2 software software NOUN dti-1409 55 3 used use VERB dti-1409 55 4 in in ADP dti-1409 55 5 this this DET dti-1409 55 6 research research NOUN dti-1409 55 7 were be AUX dti-1409 55 8 molecular molecular ADJ dti-1409 55 9 operating operating NOUN dti-1409 55 10 environment environment NOUN dti-1409 55 11 ( ( PUNCT dti-1409 55 12 moe moe NOUN dti-1409 55 13 ) ) PUNCT dti-1409 55 14 2008.10 2008.10 NUM dti-1409 55 15 , , PUNCT dti-1409 55 16 acd acd PROPN dti-1409 55 17 / / SYM dti-1409 55 18 labs lab NOUN dti-1409 55 19 ’ ' PUNCT dti-1409 55 20 chemsketch chemsketch VERB dti-1409 55 21 12.01 12.01 NUM dti-1409 55 22 , , PUNCT dti-1409 55 23 research research NOUN dti-1409 55 24 collaboratory collaboratory NOUN dti-1409 55 25 for for ADP dti-1409 55 26 structural structural ADJ dti-1409 55 27 bioinformatics bioinformatics NOUN dti-1409 55 28 ( ( PUNCT dti-1409 55 29 rcsb rcsb NOUN dti-1409 55 30 ) ) PUNCT dti-1409 55 31 protein protein NOUN dti-1409 55 32 data datum NOUN dti-1409 55 33 bank bank PROPN dti-1409 55 34 ( ( PUNCT dti-1409 55 35 pdb pdb PROPN dti-1409 55 36 ) ) PUNCT dti-1409 55 37 ligand ligand NOUN dti-1409 55 38 explorer explorer PROPN dti-1409 55 39 4.1.0 4.1.0 NUM dti-1409 55 40 , , PUNCT dti-1409 55 41 vega vega PROPN dti-1409 55 42 zz zz PROPN dti-1409 55 43 3.0.5 3.0.5 NUM dti-1409 55 44 , , PUNCT dti-1409 55 45 and and CCONJ dti-1409 55 46 toxtree toxtree NOUN dti-1409 55 47 2.5.0 2.5.0 NUM dti-1409 55 48 . . PUNCT dti-1409 56 1 the the DET dti-1409 56 2 materials material NOUN dti-1409 56 3 used use VERB dti-1409 56 4 in in ADP dti-1409 56 5 this this DET dti-1409 56 6 research research NOUN dti-1409 56 7 are be AUX dti-1409 56 8 sequence sequence NOUN dti-1409 56 9 data datum NOUN dti-1409 56 10 and and CCONJ dti-1409 56 11 3d 3d NUM dti-1409 56 12 structure structure NOUN dti-1409 56 13 of of ADP dti-1409 56 14 envelope envelope NOUN dti-1409 56 15 protein protein NOUN dti-1409 56 16 of of ADP dti-1409 56 17 denv denv NOUN dti-1409 56 18 . . PUNCT dti-1409 57 1 these these DET dti-1409 57 2 data datum NOUN dti-1409 57 3 are be AUX dti-1409 57 4 available available ADJ dti-1409 57 5 online online ADV dti-1409 57 6 on on ADP dti-1409 57 7 national national ADJ dti-1409 57 8 center center NOUN dti-1409 57 9 of of ADP dti-1409 57 10 biotechnology biotechnology NOUN dti-1409 57 11 information information NOUN dti-1409 57 12 ( ( PUNCT dti-1409 57 13 ncbi ncbi NOUN dti-1409 57 14 ) ) PUNCT dti-1409 57 15 ( ( PUNCT dti-1409 57 16 http://www.ncbi.nlm.nih.gov http://www.ncbi.nlm.nih.gov PROPN dti-1409 57 17 ) ) PUNCT dti-1409 57 18 , , PUNCT dti-1409 57 19 embl embl NOUN dti-1409 57 20 - - PUNCT dti-1409 57 21 ebi ebi PROPN dti-1409 57 22 ( ( PUNCT dti-1409 57 23 http:// http:// PROPN dti-1409 57 24 www.ebi.ac.uk/ www.ebi.ac.uk/ PROPN dti-1409 57 25 ) ) PUNCT dti-1409 57 26 and and CCONJ dti-1409 57 27 pdb pdb PROPN dti-1409 57 28 at at ADP dti-1409 57 29 the the DET dti-1409 57 30 rcsb rcsb ADJ dti-1409 57 31 website website NOUN dti-1409 57 32 ( ( PUNCT dti-1409 57 33 http://www http://www PROPN dti-1409 57 34 . . PUNCT dti-1409 57 35 rcsb.org/pdb/home/home.do rcsb.org/pdb/home/home.do PROPN dti-1409 57 36 ) ) PUNCT dti-1409 57 37 . . PUNCT dti-1409 58 1 the the DET dti-1409 58 2 analogs analog NOUN dti-1409 58 3 of of ADP dti-1409 58 4 β β X dti-1409 58 5 - - ADJ dti-1409 58 6 og og ADJ dti-1409 58 7 pocket pocket NOUN dti-1409 58 8 binder binder NOUN dti-1409 58 9 are be AUX dti-1409 58 10 obtained obtain VERB dti-1409 58 11 from from ADP dti-1409 58 12 zinc zinc NOUN dti-1409 58 13 database database NOUN dti-1409 58 14 ( ( PUNCT dti-1409 58 15 http://zinc.docking http://zinc.docking NOUN dti-1409 58 16 . . PUNCT dti-1409 58 17 org org NOUN dti-1409 58 18 ) ) PUNCT dti-1409 58 19 , , PUNCT dti-1409 58 20 chemspider chemspider NOUN dti-1409 58 21 ( ( PUNCT dti-1409 58 22 http://www.chemspider.com http://www.chemspider.com NUM dti-1409 58 23 ) ) PUNCT dti-1409 58 24 , , PUNCT dti-1409 58 25 and and CCONJ dti-1409 58 26 pubchem pubchem NOUN dti-1409 58 27 ( ( PUNCT dti-1409 58 28 http://pubchem.ncbi.nlm.nih.gov/ http://pubchem.ncbi.nlm.nih.gov/ PROPN dti-1409 58 29 ) ) PUNCT dti-1409 58 30 websites website NOUN dti-1409 58 31 . . PUNCT dti-1409 59 1 procedure procedure NOUN dti-1409 59 2 . . PUNCT dti-1409 60 1 searching search VERB dti-1409 60 2 of of ADP dti-1409 60 3 3d 3d NUM dti-1409 60 4 structure structure NOUN dti-1409 60 5 of of ADP dti-1409 60 6 denv denv NOUN dti-1409 60 7 envelope envelope NOUN dti-1409 60 8 protein protein NOUN dti-1409 60 9 . . PUNCT dti-1409 61 1 searching search VERB dti-1409 61 2 the the DET dti-1409 61 3 right right ADJ dti-1409 61 4 structure structure NOUN dti-1409 61 5 of of ADP dti-1409 61 6 denv denv NOUN dti-1409 61 7 envelope envelope NOUN dti-1409 61 8 protein protein NOUN dti-1409 61 9 to to PART dti-1409 61 10 be be AUX dti-1409 61 11 used use VERB dti-1409 61 12 in in ADP dti-1409 61 13 the the DET dti-1409 61 14 drug drug NOUN dti-1409 61 15 design design NOUN dti-1409 61 16 is be AUX dti-1409 61 17 one one NUM dti-1409 61 18 of of ADP dti-1409 61 19 the the DET dti-1409 61 20 most most ADV dti-1409 61 21 important important ADJ dti-1409 61 22 things thing NOUN dti-1409 61 23 to to PART dti-1409 61 24 make make VERB dti-1409 61 25 sure sure ADJ dti-1409 61 26 that that SCONJ dti-1409 61 27 the the DET dti-1409 61 28 selected select VERB dti-1409 61 29 structure structure NOUN dti-1409 61 30 represents represent VERB dti-1409 61 31 other other ADJ dti-1409 61 32 related related ADJ dti-1409 61 33 envelope envelope NOUN dti-1409 61 34 proteins protein NOUN dti-1409 61 35 . . PUNCT dti-1409 62 1 the the DET dti-1409 62 2 3d 3d NUM dti-1409 62 3 structure structure NOUN dti-1409 62 4 of of ADP dti-1409 62 5 denv denv NOUN dti-1409 62 6 envelope envelope NOUN dti-1409 62 7 protein protein NOUN dti-1409 62 8 could could AUX dti-1409 62 9 be be AUX dti-1409 62 10 looked look VERB dti-1409 62 11 up up ADP dti-1409 62 12 at at ADP dti-1409 62 13 pdb pdb NOUN dti-1409 62 14 of of ADP dti-1409 62 15 rcsb rcsb NOUN dti-1409 62 16 . . PUNCT dti-1409 63 1 the the DET dti-1409 63 2 selected select VERB dti-1409 63 3 structure structure NOUN dti-1409 63 4 of of ADP dti-1409 63 5 this this DET dti-1409 63 6 research research NOUN dti-1409 63 7 is be AUX dti-1409 63 8 1oan 1oan NUM dti-1409 63 9 , , PUNCT dti-1409 63 10 which which PRON dti-1409 63 11 is be AUX dti-1409 63 12 a a DET dti-1409 63 13 crystal crystal NOUN dti-1409 63 14 structure structure NOUN dti-1409 63 15 of of ADP dti-1409 63 16 the the DET dti-1409 63 17 denv-2 denv-2 PROPN dti-1409 63 18 envelope envelope NOUN dti-1409 63 19 protein protein NOUN dti-1409 63 20 . . PUNCT dti-1409 64 1 this this DET dti-1409 64 2 structure structure NOUN dti-1409 64 3 was be AUX dti-1409 64 4 determined determine VERB dti-1409 64 5 primarily primarily ADV dti-1409 64 6 by by ADP dti-1409 64 7 modis modis PROPN dti-1409 64 8 et et PROPN dti-1409 65 1 al.25 al.25 ADV dti-1409 65 2 they they PRON dti-1409 65 3 reported report VERB dti-1409 65 4 a a DET dti-1409 65 5 ligand ligand NOUN dti-1409 65 6 - - PUNCT dti-1409 65 7 binding bind VERB dti-1409 65 8 pocket pocket NOUN dti-1409 65 9 in in ADP dti-1409 65 10 the the DET dti-1409 65 11 structure structure NOUN dti-1409 65 12 of of ADP dti-1409 65 13 denv denv NOUN dti-1409 65 14 envelope envelope NOUN dti-1409 65 15 . . PUNCT dti-1409 66 1 the the DET dti-1409 66 2 3d 3d PROPN dti-1409 66 3 structure structure NOUN dti-1409 66 4 of of ADP dti-1409 66 5 denv denv NOUN dti-1409 66 6 envelope envelope NOUN dti-1409 66 7 was be AUX dti-1409 66 8 then then ADV dti-1409 66 9 saved save VERB dti-1409 66 10 in in ADP dti-1409 66 11 the the DET dti-1409 66 12 pdb pdb NOUN dti-1409 66 13 format format NOUN dti-1409 66 14 . . PUNCT dti-1409 67 1 this this DET dti-1409 67 2 structure structure NOUN dti-1409 67 3 was be AUX dti-1409 67 4 then then ADV dti-1409 67 5 used use VERB dti-1409 67 6 in in ADP dti-1409 67 7 molecular molecular ADJ dti-1409 67 8 docking docking NOUN dti-1409 67 9 and and CCONJ dti-1409 67 10 molecular molecular ADJ dti-1409 67 11 dynamics dynamic NOUN dti-1409 67 12 process process NOUN dti-1409 67 13 . . PUNCT dti-1409 68 1 sequence sequence NOUN dti-1409 68 2 similarity similarity NOUN dti-1409 68 3 searching searching NOUN dti-1409 68 4 of of ADP dti-1409 68 5 denv denv NOUN dti-1409 68 6 envelope envelope NOUN dti-1409 68 7 protein protein NOUN dti-1409 68 8 . . PUNCT dti-1409 69 1 sequence sequence NOUN dti-1409 69 2 similarity similarity NOUN dti-1409 69 3 searching search VERB dti-1409 69 4 through through ADP dti-1409 69 5 sequence sequence NOUN dti-1409 69 6 alignment alignment NOUN dti-1409 69 7 is be AUX dti-1409 69 8 required require VERB dti-1409 69 9 to to PART dti-1409 69 10 make make VERB dti-1409 69 11 sure sure ADJ dti-1409 69 12 that that SCONJ dti-1409 69 13 the the DET dti-1409 69 14 selected select VERB dti-1409 69 15 sequence sequence NOUN dti-1409 69 16 of of ADP dti-1409 69 17 denv denv NOUN dti-1409 69 18 envelope envelope NOUN dti-1409 69 19 protein protein NOUN dti-1409 69 20 represents represent VERB dti-1409 69 21 other other ADJ dti-1409 69 22 related related ADJ dti-1409 69 23 sequence sequence NOUN dti-1409 69 24 and and CCONJ dti-1409 69 25 to to PART dti-1409 69 26 seek seek VERB dti-1409 69 27 conserved conserved ADJ dti-1409 69 28 residue residue NOUN dti-1409 69 29 . . PUNCT dti-1409 70 1 the the DET dti-1409 70 2 tools tool NOUN dti-1409 70 3 used use VERB dti-1409 70 4 in in ADP dti-1409 70 5 the the DET dti-1409 70 6 alignment alignment NOUN dti-1409 70 7 were be AUX dti-1409 70 8 ncbi ncbi PROPN dti-1409 70 9 basic basic ADJ dti-1409 70 10 local local ADJ dti-1409 70 11 alignment alignment NOUN dti-1409 70 12 search search NOUN dti-1409 70 13 tool tool NOUN dti-1409 70 14 ( ( PUNCT dti-1409 70 15 blast blast NOUN dti-1409 70 16 ) ) PUNCT dti-1409 70 17 . . PUNCT dti-1409 71 1 the the DET dti-1409 71 2 envelope envelope NOUN dti-1409 71 3 protein protein NOUN dti-1409 71 4 sequence sequence NOUN dti-1409 71 5 of of ADP dti-1409 71 6 1oan 1oan NUM dti-1409 71 7 was be AUX dti-1409 71 8 uploaded upload VERB dti-1409 71 9 to to ADP dti-1409 71 10 the the DET dti-1409 71 11 ncbi ncbi PROPN dti-1409 71 12 blast blast NOUN dti-1409 71 13 website website NOUN dti-1409 71 14 , , PUNCT dti-1409 71 15 and and CCONJ dti-1409 71 16 blastp blastp PROPN dti-1409 71 17 program program NOUN dti-1409 71 18 was be AUX dti-1409 71 19 selected select VERB dti-1409 71 20 . . PUNCT dti-1409 72 1 a a DET dti-1409 72 2 total total NOUN dti-1409 72 3 of of ADP dti-1409 72 4 10 10 NUM dti-1409 72 5 related relate VERB dti-1409 72 6 sequences sequence NOUN dti-1409 72 7 of of ADP dti-1409 72 8 denv denv NOUN dti-1409 72 9 envelope envelope NOUN dti-1409 72 10 proteins protein NOUN dti-1409 72 11 from from ADP dti-1409 72 12 each each DET dti-1409 72 13 serotypes serotype NOUN dti-1409 72 14 were be AUX dti-1409 72 15 compared compare VERB dti-1409 72 16 . . PUNCT dti-1409 73 1 the the DET dti-1409 73 2 total total ADJ dti-1409 73 3 number number NOUN dti-1409 73 4 of of ADP dti-1409 73 5 representative representative ADJ dti-1409 73 6 sequences sequence NOUN dti-1409 73 7 was be AUX dti-1409 73 8 40 40 NUM dti-1409 73 9 . . PUNCT dti-1409 74 1 these these DET dti-1409 74 2 sequences sequence NOUN dti-1409 74 3 were be AUX dti-1409 74 4 compared compare VERB dti-1409 74 5 with with ADP dti-1409 74 6 each each DET dti-1409 74 7 other other ADJ dti-1409 74 8 using use VERB dti-1409 74 9 the the DET dti-1409 74 10 option option NOUN dti-1409 74 11 “ " PUNCT dti-1409 74 12 align align VERB dti-1409 74 13 to to ADP dti-1409 74 14 or or CCONJ dti-1409 74 15 more more ADJ dti-1409 74 16 sequences sequence NOUN dti-1409 74 17 ” " PUNCT dti-1409 74 18 in in ADP dti-1409 74 19 blastp blastp NOUN dti-1409 74 20 . . PUNCT dti-1409 75 1 ligand ligand PROPN dti-1409 75 2 selection selection NOUN dti-1409 75 3 . . PUNCT dti-1409 76 1 the the DET dti-1409 76 2 ligands ligand NOUN dti-1409 76 3 used use VERB dti-1409 76 4 in in ADP dti-1409 76 5 this this DET dti-1409 76 6 research research NOUN dti-1409 76 7 were be AUX dti-1409 76 8 analogs analog NOUN dti-1409 76 9 of of ADP dti-1409 76 10 compounds compound NOUN dti-1409 76 11 that that PRON dti-1409 76 12 showed show VERB dti-1409 76 13 good good ADJ dti-1409 76 14 interaction interaction NOUN dti-1409 76 15 with with ADP dti-1409 76 16 β β ADJ dti-1409 76 17 - - ADJ dti-1409 76 18 og og ADJ dti-1409 76 19 pocket pocket NOUN dti-1409 76 20 of of ADP dti-1409 76 21 denv denv NOUN dti-1409 76 22 envelope envelope NOUN dti-1409 76 23 . . PUNCT dti-1409 77 1 based base VERB dti-1409 77 2 on on ADP dti-1409 77 3 previous previous ADJ dti-1409 77 4 research research NOUN dti-1409 77 5 , , PUNCT dti-1409 77 6 there there PRON dti-1409 77 7 are be VERB dti-1409 77 8 several several ADJ dti-1409 77 9 compounds compound NOUN dti-1409 77 10 that that PRON dti-1409 77 11 are be AUX dti-1409 77 12 able able ADJ dti-1409 77 13 to to PART dti-1409 77 14 bind bind VERB dti-1409 77 15 to to ADP dti-1409 77 16 β β ADJ dti-1409 77 17 - - ADJ dti-1409 77 18 og og ADJ dti-1409 77 19 pocket pocket NOUN dti-1409 77 20 . . PUNCT dti-1409 78 1 these these DET dti-1409 78 2 compounds compound NOUN dti-1409 78 3 are be AUX dti-1409 78 4 β β X dti-1409 78 5 - - PUNCT dti-1409 78 6 octyl octyl VERB dti-1409 78 7 glucoside glucoside NOUN dti-1409 78 8 from from ADP dti-1409 78 9 modis modis PROPN dti-1409 78 10 et et PROPN dti-1409 78 11 al al PROPN dti-1409 78 12 ’s ’s PROPN dti-1409 78 13 research;25 research;25 PROPN dti-1409 78 14 a1 a1 PROPN dti-1409 78 15 , , PUNCT dti-1409 78 16 a2 a2 PROPN dti-1409 78 17 , , PUNCT dti-1409 78 18 a3 a3 NOUN dti-1409 78 19 , , PUNCT dti-1409 78 20 a4 a4 NOUN dti-1409 78 21 , , PUNCT dti-1409 78 22 and and CCONJ dti-1409 78 23 a5 a5 PROPN dti-1409 78 24 from from ADP dti-1409 78 25 kampmann kampmann PROPN dti-1409 78 26 et et PROPN dti-1409 78 27     SPACE dti-1409 78 28 al al PROPN dti-1409 78 29 ’s ’s PART dti-1409 78 30 research;23 research;23 X dti-1409 78 31 nitd448 nitd448 NUM dti-1409 78 32 from from ADP dti-1409 78 33 poh poh PROPN dti-1409 78 34 et et PROPN dti-1409 78 35 al al PROPN dti-1409 78 36 ’s ’s PART dti-1409 78 37 research;22 research;22 NOUN dti-1409 78 38 and and CCONJ dti-1409 78 39 r1 r1 PROPN dti-1409 78 40 , , PUNCT dti-1409 78 41 r2 r2 PROPN dti-1409 78 42 , , PUNCT dti-1409 78 43 r3 r3 PROPN dti-1409 78 44 , , PUNCT dti-1409 78 45 r4 r4 NOUN dti-1409 78 46 , , PUNCT dti-1409 78 47 r5 r5 PROPN dti-1409 78 48 , , PUNCT dti-1409 78 49 r6 r6 NOUN dti-1409 78 50 , , PUNCT dti-1409 78 51 and and CCONJ dti-1409 78 52 r7 r7 NOUN dti-1409 78 53 generated generate VERB dti-1409 78 54 from from ADP dti-1409 78 55 yennamalli yennamalli PROPN dti-1409 78 56 et et PROPN dti-1409 78 57 al al PROPN dti-1409 78 58 ’s ’s PART dti-1409 78 59 research.21 research.21 VERB dti-1409 78 60 the the DET dti-1409 78 61 commercially commercially ADV dti-1409 78 62 available available ADJ dti-1409 78 63 analogs analog NOUN dti-1409 78 64 of of ADP dti-1409 78 65 these these DET dti-1409 78 66 compounds compound NOUN dti-1409 78 67 were be AUX dti-1409 78 68 then then ADV dti-1409 78 69 searched search VERB dti-1409 78 70 on on ADP dti-1409 78 71 zinc zinc NOUN dti-1409 78 72 database database NOUN dti-1409 78 73 , , PUNCT dti-1409 78 74 pubchem pubchem NOUN dti-1409 78 75 , , PUNCT dti-1409 78 76 and and CCONJ dti-1409 78 77 chemspider chemspider VERB dti-1409 78 78 websites website NOUN dti-1409 78 79 . . PUNCT dti-1409 79 1 the the DET dti-1409 79 2 ligands ligand NOUN dti-1409 79 3 were be AUX dti-1409 79 4 drawn draw VERB dti-1409 79 5 using use VERB dti-1409 79 6 chemsketch chemsketch NOUN dti-1409 79 7 and and CCONJ dti-1409 79 8 saved save VERB dti-1409 79 9 in in ADP dti-1409 79 10 .mol .mol PROPN dti-1409 79 11 format format NOUN dti-1409 79 12 . . PUNCT dti-1409 80 1 molecular molecular ADJ dti-1409 80 2 docking docking NOUN dti-1409 80 3 preparation preparation NOUN dti-1409 80 4 . . PUNCT dti-1409 81 1 the the DET dti-1409 81 2 targeted target VERB dti-1409 81 3 protein protein NOUN dti-1409 81 4 and and CCONJ dti-1409 81 5 the the DET dti-1409 81 6 ligands ligand NOUN dti-1409 81 7 must must AUX dti-1409 81 8 be be AUX dti-1409 81 9 prepared prepare VERB dti-1409 81 10 before before ADP dti-1409 81 11 conducting conduct VERB dti-1409 81 12 molecular molecular ADJ dti-1409 81 13 docking docking NOUN dti-1409 81 14 process process NOUN dti-1409 81 15 . . PUNCT dti-1409 82 1 the the DET dti-1409 82 2 targeted target VERB dti-1409 82 3 protein protein NOUN dti-1409 82 4 , , PUNCT dti-1409 82 5 in in ADP dti-1409 82 6 this this DET dti-1409 82 7 case case NOUN dti-1409 82 8 , , PUNCT dti-1409 82 9 representative representative ADJ dti-1409 82 10 envelope envelope NOUN dti-1409 82 11 protein protein NOUN dti-1409 82 12 of of ADP dti-1409 82 13 denv denv NOUN dti-1409 82 14 , , PUNCT dti-1409 82 15 was be AUX dti-1409 82 16 opened open VERB dti-1409 82 17 using use VERB dti-1409 82 18 moe moe NOUN dti-1409 82 19 . . PUNCT dti-1409 83 1 the the DET dti-1409 83 2 undesirable undesirable ADJ dti-1409 83 3 amino amino NOUN dti-1409 83 4 acid acid NOUN dti-1409 83 5 side side NOUN dti-1409 83 6 chain chain NOUN dti-1409 83 7 , , PUNCT dti-1409 83 8 the the DET dti-1409 83 9 attached attached ADJ dti-1409 83 10 ligand/ ligand/ NUM dti-1409 83 11 inhibitor inhibitor NOUN dti-1409 83 12 , , PUNCT dti-1409 83 13 and and CCONJ dti-1409 83 14 the the DET dti-1409 83 15 water water NOUN dti-1409 83 16 molecules molecule NOUN dti-1409 83 17 of of ADP dti-1409 83 18 the the DET dti-1409 83 19 protein protein NOUN dti-1409 83 20 were be AUX dti-1409 83 21 removed remove VERB dti-1409 83 22 from from ADP dti-1409 83 23 the the DET dti-1409 83 24 protein protein NOUN dti-1409 83 25 sequence sequence NOUN dti-1409 83 26 . . PUNCT dti-1409 84 1 the the DET dti-1409 84 2 protein protein NOUN dti-1409 84 3 was be AUX dti-1409 84 4 protonated protonate VERB dti-1409 84 5 to to PART dti-1409 84 6 add add VERB dti-1409 84 7 polar polar ADJ dti-1409 84 8 hydrogen hydrogen NOUN dti-1409 84 9 to to ADP dti-1409 84 10 the the DET dti-1409 84 11 structure structure NOUN dti-1409 84 12 , , PUNCT dti-1409 84 13 since since SCONJ dti-1409 84 14 its its PRON dti-1409 84 15 crystal crystal NOUN dti-1409 84 16 structure structure NOUN dti-1409 84 17 that that PRON dti-1409 84 18 was be AUX dti-1409 84 19 obtained obtain VERB dti-1409 84 20 from from ADP dti-1409 84 21 x x ADJ dti-1409 84 22 - - NOUN dti-1409 84 23 ray ray NOUN dti-1409 84 24 crystallography crystallography NOUN dti-1409 84 25 did do AUX dti-1409 84 26 not not PART dti-1409 84 27 contain contain VERB dti-1409 84 28     SPACE dti-1409 84 29 hydrogen hydrogen NOUN dti-1409 84 30 atom atom NOUN dti-1409 84 31 . . PUNCT dti-1409 85 1 this this DET dti-1409 85 2 step step NOUN dti-1409 85 3 was be AUX dti-1409 85 4 conducted conduct VERB dti-1409 85 5 using use VERB dti-1409 85 6 compute compute NOUN dti-1409 85 7     SPACE dti-1409 85 8 . . PUNCT dti-1409 86 1 protonate protonate VERB dti-1409 86 2 3d 3d NUM dti-1409 86 3 menu menu NOUN dti-1409 86 4 in in ADP dti-1409 86 5 moe moe NOUN dti-1409 86 6 . . PUNCT dti-1409 87 1 the the DET dti-1409 87 2 partial partial ADJ dti-1409 87 3 charge charge NOUN dti-1409 87 4 was be AUX dti-1409 87 5 then then ADV dti-1409 87 6 applied apply VERB dti-1409 87 7 to to ADP dti-1409 87 8 the the DET dti-1409 87 9 protein protein NOUN dti-1409 87 10 by by ADP dti-1409 87 11 hitting hit VERB dti-1409 87 12 partial partial ADJ dti-1409 87 13 charge charge NOUN dti-1409 87 14 menu menu NOUN dti-1409 87 15 in in ADP dti-1409 87 16 moe moe PROPN dti-1409 87 17 . . PUNCT dti-1409 88 1 energy energy NOUN dti-1409 88 2 was be AUX dti-1409 88 3 minimized minimize VERB dti-1409 88 4 using use VERB dti-1409 88 5 energy energy NOUN dti-1409 88 6 minimize minimize VERB dti-1409 88 7 menu menu NOUN dti-1409 88 8 in in ADP dti-1409 88 9 moe moe NOUN dti-1409 88 10 to to PART dti-1409 88 11 obtain obtain VERB dti-1409 88 12 protein protein NOUN dti-1409 88 13 conformation conformation NOUN dti-1409 88 14 with with ADP dti-1409 88 15 the the DET dti-1409 88 16 lowest low ADJ dti-1409 88 17 energy energy NOUN dti-1409 88 18 . . PUNCT dti-1409 89 1 the the DET dti-1409 89 2 selected select VERB dti-1409 89 3 force force NOUN dti-1409 89 4 field field NOUN dti-1409 89 5 was be AUX dti-1409 89 6 amber99 amber99 NOUN dti-1409 89 7 , , PUNCT dti-1409 89 8 which which PRON dti-1409 89 9 was be AUX dti-1409 89 10 parameterized parameterized ADJ dti-1409 89 11 for for ADP dti-1409 89 12 proteins protein NOUN dti-1409 89 13 and and CCONJ dti-1409 89 14 nucleic nucleic ADJ dti-1409 89 15 acids acid NOUN dti-1409 89 16 , , PUNCT dti-1409 89 17 while while SCONJ dti-1409 89 18 the the DET dti-1409 89 19 chosen choose VERB dti-1409 89 20 solvation solvation NOUN dti-1409 89 21 was be AUX dti-1409 89 22 the the DET dti-1409 89 23 gas gas NOUN dti-1409 89 24 phase phase NOUN dti-1409 89 25 . . PUNCT dti-1409 90 1 http://www.la-press.com http://www.la-press.com X dti-1409 91 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 PROPN dti-1409 91 2 http://www.ncbi.nlm.nih.gov http://www.ncbi.nlm.nih.gov ADJ dti-1409 91 3 http://www.ebi.ac.uk/ http://www.ebi.ac.uk/ NOUN dti-1409 91 4 http://www.ebi.ac.uk/ http://www.ebi.ac.uk/ PROPN dti-1409 91 5 http://www.rcsb.org/pdb/home/home.do http://www.rcsb.org/pdb/home/home.do PROPN dti-1409 91 6 http://www.rcsb.org/pdb/home/home.do http://www.rcsb.org/pdb/home/home.do PROPN dti-1409 91 7 http://zinc.docking.org http://zinc.docking.org X dti-1409 91 8 http://zinc.docking.org http://zinc.docking.org VERB dti-1409 91 9 http://www.chemspider.com http://www.chemspider.com X dti-1409 91 10 http://pubchem.ncbi.nlm.nih.gov/ http://pubchem.ncbi.nlm.nih.gov/ PROPN dti-1409 91 11 screening screen VERB dti-1409 91 12 analogs analog NOUN dti-1409 91 13 of of ADP dti-1409 91 14 β β X dti-1409 91 15 - - ADJ dti-1409 91 16 og og ADJ dti-1409 91 17 pocket pocket NOUN dti-1409 91 18 binder binder NOUN dti-1409 91 19 35drug 35drug NUM dti-1409 91 20 target target NOUN dti-1409 91 21 insights insight NOUN dti-1409 91 22 2015:9 2015:9 PRON dti-1409 91 23 analogs analog NOUN dti-1409 91 24 of of ADP dti-1409 91 25 β β X dti-1409 91 26 - - ADJ dti-1409 91 27 og og ADJ dti-1409 91 28 binder binder NOUN dti-1409 91 29 as as SCONJ dti-1409 91 30 the the DET dti-1409 91 31 ligands ligand NOUN dti-1409 91 32 were be AUX dti-1409 91 33 obtained obtain VERB dti-1409 91 34 from from ADP dti-1409 91 35 zinc zinc NOUN dti-1409 91 36 database database NOUN dti-1409 91 37 in in ADP dti-1409 91 38 .mol2 .mol2 PROPN dti-1409 91 39 format format NOUN dti-1409 91 40 ; ; PUNCT dti-1409 91 41 the the DET dti-1409 91 42 structures structure NOUN dti-1409 91 43 were be AUX dti-1409 91 44 then then ADV dti-1409 91 45 converted convert VERB dti-1409 91 46 into into ADP dti-1409 91 47 3d 3d ADJ dti-1409 91 48 format format NOUN dti-1409 91 49 using use VERB dti-1409 91 50 vega vega PROPN dti-1409 91 51 zz zz PROPN dti-1409 91 52 and and CCONJ dti-1409 91 53 then then ADV dti-1409 91 54 opened open VERB dti-1409 91 55 on on ADP dti-1409 91 56 database database NOUN dti-1409 91 57 viewer viewer NOUN dti-1409 91 58 of of ADP dti-1409 91 59 moe moe NOUN dti-1409 91 60 . . PUNCT dti-1409 92 1 the the DET dti-1409 92 2 ligands ligand NOUN dti-1409 92 3 went go VERB dti-1409 92 4 through through ADP dti-1409 92 5 several several ADJ dti-1409 92 6 steps step NOUN dti-1409 92 7 of of ADP dti-1409 92 8 preparation preparation NOUN dti-1409 92 9 , , PUNCT dti-1409 92 10 including include VERB dti-1409 92 11 wash wash NOUN dti-1409 92 12 , , PUNCT dti-1409 92 13 partial partial ADJ dti-1409 92 14 charge charge NOUN dti-1409 92 15 , , PUNCT dti-1409 92 16 and and CCONJ dti-1409 92 17 energy energy NOUN dti-1409 92 18 minimization minimization NOUN dti-1409 92 19 . . PUNCT dti-1409 93 1 the the DET dti-1409 93 2 selected select VERB dti-1409 93 3 force force NOUN dti-1409 93 4 field field NOUN dti-1409 93 5 in in ADP dti-1409 93 6 these these DET dti-1409 93 7 processes process NOUN dti-1409 93 8 was be AUX dti-1409 93 9 merck merck ADJ dti-1409 93 10 molecular molecular ADJ dti-1409 93 11 force force NOUN dti-1409 93 12 field field NOUN dti-1409 93 13 1994 1994 NUM dti-1409 93 14 since since SCONJ dti-1409 93 15 it it PRON dti-1409 93 16 is be AUX dti-1409 93 17 parameterized parameterized ADJ dti-1409 93 18 for for ADP dti-1409 93 19 small small ADJ dti-1409 93 20 organic organic ADJ dti-1409 93 21 molecules molecule NOUN dti-1409 93 22 in in ADP dti-1409 93 23 the the DET dti-1409 93 24 gas gas NOUN dti-1409 93 25 phase phase NOUN dti-1409 93 26 . . PUNCT dti-1409 94 1 after after ADP dti-1409 94 2 preparation preparation NOUN dti-1409 94 3 process process NOUN dti-1409 94 4 , , PUNCT dti-1409 94 5 protein protein NOUN dti-1409 94 6 and and CCONJ dti-1409 94 7 ligands ligand NOUN dti-1409 94 8 were be AUX dti-1409 94 9 ready ready ADJ dti-1409 94 10 for for ADP dti-1409 94 11 molecular molecular ADJ dti-1409 94 12 docking docking NOUN dti-1409 94 13 simulation simulation NOUN dti-1409 94 14 . . PUNCT dti-1409 95 1 molecular molecular ADJ dti-1409 95 2 docking docking NOUN dti-1409 95 3 simulation simulation NOUN dti-1409 95 4 . . PUNCT dti-1409 96 1 the the DET dti-1409 96 2 pipeline pipeline NOUN dti-1409 96 3 for for ADP dti-1409 96 4 molecular molecular ADJ dti-1409 96 5 docking docking NOUN dti-1409 96 6 and and CCONJ dti-1409 96 7 dynamics dynamic NOUN dti-1409 96 8 simulation simulation NOUN dti-1409 96 9 followed follow VERB dti-1409 96 10 established establish VERB dti-1409 96 11 pipeline pipeline NOUN dti-1409 96 12 from from ADP dti-1409 96 13 previous previous ADJ dti-1409 96 14 research.28,29 research.28,29 ADJ dti-1409 96 15 molecular molecular ADJ dti-1409 96 16 docking docking NOUN dti-1409 96 17 was be AUX dti-1409 96 18 conducted conduct VERB dti-1409 96 19 using use VERB dti-1409 96 20 menu menu NOUN dti-1409 96 21 compute compute NOUN dti-1409 96 22 . . PUNCT dti-1409 97 1 simulation simulation NOUN dti-1409 97 2 . . PUNCT dti-1409 98 1 dock dock VERB dti-1409 98 2 in in ADP dti-1409 98 3 moe moe NOUN dti-1409 98 4 2008.10 2008.10 NUM dti-1409 98 5 . . PUNCT dti-1409 99 1 the the DET dti-1409 99 2 selection selection NOUN dti-1409 99 3 of of ADP dti-1409 99 4 active active ADJ dti-1409 99 5 site site NOUN dti-1409 99 6 residues residue NOUN dti-1409 99 7 of of ADP dti-1409 99 8 envelope envelope NOUN dti-1409 99 9 protein protein NOUN dti-1409 99 10 is be AUX dti-1409 99 11 crucial crucial ADJ dti-1409 99 12 before before ADP dti-1409 99 13 docking docking NOUN dti-1409 99 14 process process NOUN dti-1409 99 15 and and CCONJ dti-1409 99 16 was be AUX dti-1409 99 17 conducted conduct VERB dti-1409 99 18 by by ADP dti-1409 99 19 using use VERB dti-1409 99 20 sequence sequence NOUN dti-1409 99 21 editor editor NOUN dti-1409 99 22 in in ADP dti-1409 99 23 moe moe PROPN dti-1409 99 24 . . PUNCT dti-1409 100 1 the the DET dti-1409 100 2 number number NOUN dti-1409 100 3 of of ADP dti-1409 100 4 docking docking NOUN dti-1409 100 5 pose pose VERB dti-1409 100 6 to to PART dti-1409 100 7 capture capture NOUN dti-1409 100 8 is be AUX dti-1409 100 9 100 100 NUM dti-1409 100 10 with with ADP dti-1409 100 11 only only ADV dti-1409 100 12 1 1 NUM dti-1409 100 13 best good ADJ dti-1409 100 14 pose pose VERB dti-1409 100 15 showing show VERB dti-1409 100 16 the the DET dti-1409 100 17 final final ADJ dti-1409 100 18 result result NOUN dti-1409 100 19 . . PUNCT dti-1409 101 1 the the DET dti-1409 101 2 interaction interaction NOUN dti-1409 101 3 between between ADP dti-1409 101 4 denv denv NOUN dti-1409 101 5 envelope envelope NOUN dti-1409 101 6 protein protein NOUN dti-1409 101 7 and and CCONJ dti-1409 101 8 ligands ligand NOUN dti-1409 101 9 was be AUX dti-1409 101 10 visualized visualize VERB dti-1409 101 11 using use VERB dti-1409 101 12 ligx ligx NOUN dti-1409 101 13 and and CCONJ dti-1409 101 14 surface surface NOUN dti-1409 101 15 and and CCONJ dti-1409 101 16 maps map NOUN dti-1409 101 17 menus menu NOUN dti-1409 101 18 . . PUNCT dti-1409 102 1 screening screen VERB dti-1409 102 2 drug drug NOUN dti-1409 102 3 candidate candidate NOUN dti-1409 102 4 . . PUNCT dti-1409 103 1 the the DET dti-1409 103 2 ligands ligand NOUN dti-1409 103 3 as as SCONJ dti-1409 103 4 drug drug NOUN dti-1409 103 5 candidates candidate NOUN dti-1409 103 6 were be AUX dti-1409 103 7 screened screen VERB dti-1409 103 8 according accord VERB dti-1409 103 9 to to ADP dti-1409 103 10 their their PRON dti-1409 103 11 absorption absorption NOUN dti-1409 103 12 , , PUNCT dti-1409 103 13 distribution distribution NOUN dti-1409 103 14 , , PUNCT dti-1409 103 15 metabolism metabolism NOUN dti-1409 103 16 , , PUNCT dti-1409 103 17 excretion excretion NOUN dti-1409 103 18 , , PUNCT dti-1409 103 19 and and CCONJ dti-1409 103 20 toxicity toxicity NOUN dti-1409 103 21 ( ( PUNCT dti-1409 103 22 admet admet ADJ dti-1409 103 23 ) ) PUNCT dti-1409 103 24 properties property NOUN dti-1409 103 25 . . PUNCT dti-1409 104 1 this this DET dti-1409 104 2 screening screening NOUN dti-1409 104 3 was be AUX dti-1409 104 4 performed perform VERB dti-1409 104 5 using use VERB dti-1409 104 6 several several ADJ dti-1409 104 7 software software NOUN dti-1409 104 8 , , PUNCT dti-1409 104 9 including include VERB dti-1409 104 10 acd acd NOUN dti-1409 104 11 / / SYM dti-1409 104 12 i i NOUN dti-1409 104 13 - - PUNCT dti-1409 104 14 lab lab NOUN dti-1409 104 15 , , PUNCT dti-1409 104 16 toxtree toxtree ADJ dti-1409 104 17 v2.5.0 v2.5.0 NOUN dti-1409 104 18 , , PUNCT dti-1409 104 19 faf faf NOUN dti-1409 104 20 - - PUNCT dti-1409 104 21 drugs drug NOUN dti-1409 104 22 2 2 NUM dti-1409 104 23 , , PUNCT dti-1409 104 24 and and CCONJ dti-1409 104 25 molinspiration molinspiration NOUN dti-1409 104 26 . . PUNCT dti-1409 105 1 several several ADJ dti-1409 105 2 parameters parameter NOUN dti-1409 105 3 were be AUX dti-1409 105 4 observed observe VERB dti-1409 105 5 , , PUNCT dti-1409 105 6 including include VERB dti-1409 105 7 their their PRON dti-1409 105 8 physicochemical physicochemical ADJ dti-1409 105 9 characters character NOUN dti-1409 105 10 according accord VERB dti-1409 105 11 to to ADP dti-1409 105 12 lipinski lipinski PROPN dti-1409 105 13 ’s ’s PART dti-1409 105 14 rule rule NOUN dti-1409 105 15 of of ADP dti-1409 105 16 five five NUM dti-1409 105 17 ( ( PUNCT dti-1409 105 18 ro5),30 ro5),30 ADJ dti-1409 105 19 oral oral ADJ dti-1409 105 20 bioavailability bioavailability NOUN dti-1409 105 21 , , PUNCT dti-1409 105 22 mutagenicity mutagenicity NOUN dti-1409 105 23 and and CCONJ dti-1409 105 24 carcinogenicity carcinogenicity NOUN dti-1409 105 25 , , PUNCT dti-1409 105 26 and and CCONJ dti-1409 105 27 health health NOUN dti-1409 105 28 effect effect NOUN dti-1409 105 29 probabilities probability NOUN dti-1409 105 30 . . PUNCT dti-1409 106 1 molecular molecular ADJ dti-1409 106 2 dynamics dynamic NOUN dti-1409 106 3 simulation simulation NOUN dti-1409 106 4 . . PUNCT dti-1409 107 1 molecular molecular ADJ dti-1409 107 2 dynamics dynamic NOUN dti-1409 107 3 simulation simulation NOUN dti-1409 107 4 was be AUX dti-1409 107 5 performed perform VERB dti-1409 107 6 using use VERB dti-1409 107 7 moe moe PROPN dti-1409 107 8 2008.10.31 2008.10.31 PROPN dti-1409 107 9 the the DET dti-1409 107 10 selected select VERB dti-1409 107 11 solvation solvation NOUN dti-1409 107 12 mode mode NOUN dti-1409 107 13 is be AUX dti-1409 107 14 generalized generalize VERB dti-1409 107 15 born bear VERB dti-1409 107 16 implicit implicit ADJ dti-1409 107 17 solvent solvent NOUN dti-1409 107 18 , , PUNCT dti-1409 107 19 while while SCONJ dti-1409 107 20 the the DET dti-1409 107 21 force force NOUN dti-1409 107 22 field field NOUN dti-1409 107 23 used use VERB dti-1409 107 24 is be AUX dti-1409 107 25 amber amber PROPN dti-1409 107 26 . . PUNCT dti-1409 108 1 this this DET dti-1409 108 2 simulation simulation NOUN dti-1409 108 3 consists consist VERB dti-1409 108 4 of of ADP dti-1409 108 5 three three NUM dti-1409 108 6 steps step NOUN dti-1409 108 7 : : PUNCT dti-1409 108 8 initialization initialization NOUN dti-1409 108 9 , , PUNCT dti-1409 108 10 equilibration equilibration NOUN dti-1409 108 11 , , PUNCT dti-1409 108 12 and and CCONJ dti-1409 108 13 production.32,33 production.32,33 VERB dti-1409 108 14 the the DET dti-1409 108 15 initialization initialization NOUN dti-1409 108 16 process process NOUN dti-1409 108 17 was be AUX dti-1409 108 18 conducted conduct VERB dti-1409 108 19 for for ADP dti-1409 108 20 100 100 NUM dti-1409 108 21 picoseconds picosecond NOUN dti-1409 108 22 at at ADP dti-1409 108 23 300 300 NUM dti-1409 108 24     SPACE dti-1409 108 25 k. k. NOUN dti-1409 108 26 the the DET dti-1409 108 27 time time NOUN dti-1409 108 28 needed need VERB dti-1409 108 29 to to PART dti-1409 108 30 conduct conduct VERB dti-1409 108 31 equilibration equilibration NOUN dti-1409 108 32 process process NOUN dti-1409 108 33 was be AUX dti-1409 108 34 determined determine VERB dti-1409 108 35 according accord VERB dti-1409 108 36 to to ADP dti-1409 108 37 initialization initialization NOUN dti-1409 108 38 time time NOUN dti-1409 108 39 when when SCONJ dti-1409 108 40 a a DET dti-1409 108 41 ligand ligand NOUN dti-1409 108 42 starts start VERB dti-1409 108 43 to to PART dti-1409 108 44 form form VERB dti-1409 108 45 a a DET dti-1409 108 46 stable stable ADJ dti-1409 108 47 complex complex NOUN dti-1409 108 48 with with ADP dti-1409 108 49 the the DET dti-1409 108 50 denv denv NOUN dti-1409 108 51 envelope envelope NOUN dti-1409 108 52 . . PUNCT dti-1409 109 1 the the DET dti-1409 109 2     SPACE dti-1409 109 3 production production NOUN dti-1409 109 4 step step NOUN dti-1409 109 5 took take VERB dti-1409 109 6 10,000 10,000 NUM dti-1409 109 7 picoseconds picosecond NOUN dti-1409 109 8 to to PART dti-1409 109 9 run run VERB dti-1409 109 10 and and CCONJ dti-1409 109 11 involved involve VERB dti-1409 109 12 a a DET dti-1409 109 13 cooling cool VERB dti-1409 109 14 stage stage NOUN dti-1409 109 15 for for ADP dti-1409 109 16 10 10 NUM dti-1409 109 17 picoseconds picosecond NOUN dti-1409 109 18 . . PUNCT dti-1409 110 1 results result NOUN dti-1409 110 2 searching search VERB dti-1409 110 3 of of ADP dti-1409 110 4 3d 3d NUM dti-1409 110 5 structure structure NOUN dti-1409 110 6 of of ADP dti-1409 110 7 denv denv NOUN dti-1409 110 8 envelope envelope NOUN dti-1409 110 9 protein protein NOUN dti-1409 110 10 . . PUNCT dti-1409 111 1 the the DET dti-1409 111 2 structure structure NOUN dti-1409 111 3 of of ADP dti-1409 111 4 1oan 1oan NUM dti-1409 111 5 consists consist VERB dti-1409 111 6 of of ADP dti-1409 111 7 two two NUM dti-1409 111 8 chains chain NOUN dti-1409 111 9 , , PUNCT dti-1409 111 10 a a PRON dti-1409 111 11 and and CCONJ dti-1409 111 12 b b NOUN dti-1409 111 13 ; ; PUNCT dti-1409 111 14 each each PRON dti-1409 111 15 of of ADP dti-1409 111 16 them they PRON dti-1409 111 17 consists consist VERB dti-1409 111 18 of of ADP dti-1409 111 19 394 394 NUM dti-1409 111 20 amino amino NOUN dti-1409 111 21 acids acid NOUN dti-1409 111 22 . . PUNCT dti-1409 112 1 the the DET dti-1409 112 2 structure structure NOUN dti-1409 112 3 also also ADV dti-1409 112 4 comprises comprise VERB dti-1409 112 5 several several ADJ dti-1409 112 6 ligands ligand NOUN dti-1409 112 7 component component NOUN dti-1409 112 8 : : PUNCT dti-1409 112 9 beta beta NOUN dti-1409 112 10 - - PUNCT dti-1409 112 11 d d NOUN dti-1409 112 12 - - NOUN dti-1409 112 13 mannose mannose NOUN dti-1409 112 14 ( ( PUNCT dti-1409 112 15 bma bma PROPN dti-1409 112 16 ) ) PUNCT dti-1409 112 17 , , PUNCT dti-1409 112 18 alpha alpha NOUN dti-1409 112 19 - - PUNCT dti-1409 112 20 lfucose lfucose ADJ dti-1409 112 21 ( ( PUNCT dti-1409 112 22 fuc fuc ADJ dti-1409 112 23 ) ) PUNCT dti-1409 112 24 , , PUNCT dti-1409 112 25 sodium sodium NOUN dti-1409 112 26 ion ion NOUN dti-1409 112 27 ( ( PUNCT dti-1409 112 28 na na NOUN dti-1409 112 29 ) ) PUNCT dti-1409 112 30 and and CCONJ dti-1409 112 31 n n CCONJ dti-1409 112 32 - - PUNCT dti-1409 112 33 acetyl acetyl NOUN dti-1409 112 34 - - PUNCT dti-1409 112 35 d d NOUN dti-1409 112 36 - - NOUN dti-1409 112 37 glucosamine glucosamine NOUN dti-1409 112 38 ( ( PUNCT dti-1409 112 39 nag nag NOUN dti-1409 112 40 ) ) PUNCT dti-1409 112 41 , , PUNCT dti-1409 112 42 but but CCONJ dti-1409 112 43 their their PRON dti-1409 112 44 positions position NOUN dti-1409 112 45 are be AUX dti-1409 112 46 not not PART dti-1409 112 47 close close ADJ dti-1409 112 48 to to ADP dti-1409 112 49 β β NOUN dti-1409 112 50 - - ADJ dti-1409 112 51 og og ADJ dti-1409 112 52 binding bind VERB dti-1409 112 53 pocket pocket NOUN dti-1409 112 54 based base VERB dti-1409 112 55 on on ADP dti-1409 112 56 the the DET dti-1409 112 57 analysis analysis NOUN dti-1409 112 58 of of ADP dti-1409 112 59 rcsb rcsb PROPN dti-1409 112 60 pdb pdb PROPN dti-1409 112 61 ligand ligand PROPN dti-1409 112 62 explorer explorer PROPN dti-1409 112 63 4.1.0 4.1.0 PROPN dti-1409 112 64 ( ( PUNCT dti-1409 112 65 fig fig NOUN dti-1409 112 66 . . PUNCT dti-1409 113 1 1 1 NUM dti-1409 113 2 ) ) PUNCT dti-1409 113 3 . . PUNCT dti-1409 114 1 nags nag NOUN dti-1409 114 2 are be AUX dti-1409 114 3 located locate VERB dti-1409 114 4 near near ADP dti-1409 114 5 residue residue NOUN dti-1409 114 6 67 67 NUM dti-1409 114 7 of of ADP dti-1409 114 8 chains chain NOUN dti-1409 114 9 a a PRON dti-1409 114 10 and and CCONJ dti-1409 114 11 b b NOUN dti-1409 114 12 , , PUNCT dti-1409 114 13 residue residue NOUN dti-1409 114 14 159 159 NUM dti-1409 114 15 of of ADP dti-1409 114 16 chain chain NOUN dti-1409 114 17 a a PRON dti-1409 114 18 , , PUNCT dti-1409 114 19 residue residue NOUN dti-1409 114 20 149 149 NUM dti-1409 114 21 of of ADP dti-1409 114 22 chain chain NOUN dti-1409 114 23 b b PROPN dti-1409 114 24 near near ADP dti-1409 114 25 fuc fuc NOUN dti-1409 114 26 and and CCONJ dti-1409 114 27 bma bma PROPN dti-1409 114 28 , , PUNCT dti-1409 114 29 and and CCONJ dti-1409 114 30 residue residue NOUN dti-1409 114 31 157 157 NUM dti-1409 114 32 of of ADP dti-1409 114 33 chain chain NOUN dti-1409 114 34 a a PRON dti-1409 114 35 where where SCONJ dti-1409 114 36 fuc fuc NOUN dti-1409 114 37 and and CCONJ dti-1409 114 38 bma bma PROPN dti-1409 114 39 are be AUX dti-1409 114 40 attached attach VERB dti-1409 114 41 to to ADP dti-1409 114 42 it it PRON dti-1409 114 43 . . PUNCT dti-1409 115 1 sequence sequence NOUN dti-1409 115 2 similarity similarity NOUN dti-1409 115 3 searching search VERB dti-1409 115 4 . . PUNCT dti-1409 116 1 the the DET dti-1409 116 2 result result NOUN dti-1409 116 3 of of ADP dti-1409 116 4 sequence sequence NOUN dti-1409 116 5 similarity similarity NOUN dti-1409 116 6 searching search VERB dti-1409 116 7 using use VERB dti-1409 116 8 ncbi ncbi PROPN dti-1409 116 9 blast blast NOUN dti-1409 116 10 toward toward ADP dti-1409 116 11 the the DET dti-1409 116 12 sequences sequence NOUN dti-1409 116 13 of of ADP dti-1409 116 14 all all DET dti-1409 116 15 types type NOUN dti-1409 116 16 of of ADP dti-1409 116 17 denv denv NOUN dti-1409 116 18 revealed reveal VERB dti-1409 116 19 that that SCONJ dti-1409 116 20 the the DET dti-1409 116 21 sequence sequence NOUN dti-1409 116 22 of of ADP dti-1409 116 23 1oan 1oan NUM dti-1409 116 24 is be AUX dti-1409 116 25 almost almost ADV dti-1409 116 26 identical identical ADJ dti-1409 116 27 with with ADP dti-1409 116 28 other other ADJ dti-1409 116 29 denv-2 denv-2 PROPN dti-1409 116 30 sequences sequence NOUN dti-1409 116 31 found find VERB dti-1409 116 32 in in ADP dti-1409 116 33 the the DET dti-1409 116 34 ncbi ncbi PROPN dti-1409 116 35 website website NOUN dti-1409 116 36 . . PUNCT dti-1409 117 1 their their PRON dti-1409 117 2 identity identity NOUN dti-1409 117 3 score score NOUN dti-1409 117 4 is be AUX dti-1409 117 5 97 97 NUM dti-1409 117 6 % % NOUN dti-1409 117 7 . . PUNCT dti-1409 118 1 however however ADV dti-1409 118 2 , , PUNCT dti-1409 118 3 the the DET dti-1409 118 4 identity identity NOUN dti-1409 118 5 of of ADP dti-1409 118 6 1oan 1oan NUM dti-1409 118 7 sequence sequence NOUN dti-1409 118 8 and and CCONJ dti-1409 118 9 other other ADJ dti-1409 118 10 type type NOUN dti-1409 118 11 of of ADP dti-1409 118 12 denv denv NOUN dti-1409 118 13 sequences sequence NOUN dti-1409 118 14 fall fall VERB dti-1409 118 15 between between ADP dti-1409 118 16 64 64 NUM dti-1409 118 17 % % NOUN dti-1409 118 18 and and CCONJ dti-1409 118 19 69 69 NUM dti-1409 118 20 % % NOUN dti-1409 118 21 , , PUNCT dti-1409 118 22 with with ADP dti-1409 118 23 the the DET dti-1409 118 24 least least ADJ dti-1409 118 25 identity identity NOUN dti-1409 118 26 obtained obtain VERB dti-1409 118 27 when when SCONJ dti-1409 118 28 1oan 1oan PROPN dti-1409 118 29 was be AUX dti-1409 118 30 compared compare VERB dti-1409 118 31 with with ADP dti-1409 118 32 the the DET dti-1409 118 33 envelope envelope NOUN dti-1409 118 34 protein protein NOUN dti-1409 118 35 of of ADP dti-1409 118 36 denv-4 denv-4 PROPN dti-1409 118 37 . . PUNCT dti-1409 119 1 the the PRON dti-1409 119 2 higher high ADJ dti-1409 119 3 the the DET dti-1409 119 4 identity identity NOUN dti-1409 119 5 of of ADP dti-1409 119 6 two two NUM dti-1409 119 7 or or CCONJ dti-1409 119 8 more more ADJ dti-1409 119 9 sequences sequence NOUN dti-1409 119 10 , , PUNCT dti-1409 119 11 the the DET dti-1409 119 12 more more ADV dti-1409 119 13 similar similar ADJ dti-1409 119 14 their their PRON dti-1409 119 15 protein protein NOUN dti-1409 119 16 structure structure NOUN dti-1409 119 17 . . PUNCT dti-1409 120 1 if if SCONJ dti-1409 120 2 the the DET dti-1409 120 3 target target NOUN dti-1409 120 4 proteins protein NOUN dti-1409 120 5 share share VERB dti-1409 120 6 the the DET dti-1409 120 7 identity identity NOUN dti-1409 120 8 .50 .50 NUM dti-1409 120 9 % % NOUN dti-1409 120 10 , , PUNCT dti-1409 120 11 their their PRON dti-1409 120 12 protein protein NOUN dti-1409 120 13 structure structure NOUN dti-1409 120 14 is be AUX dti-1409 120 15 sufficiently sufficiently ADV dti-1409 120 16 reliable reliable ADJ dti-1409 120 17 for for ADP dti-1409 120 18 drug drug NOUN dti-1409 120 19 design design NOUN dti-1409 120 20 purpose.34 purpose.34 NOUN dti-1409 120 21 ligand ligand NOUN dti-1409 120 22 selection selection NOUN dti-1409 120 23 . . PUNCT dti-1409 121 1 the the DET dti-1409 121 2 structure structure NOUN dti-1409 121 3 of of ADP dti-1409 121 4 β β NOUN dti-1409 121 5 - - PUNCT dti-1409 121 6 octyl octyl ADJ dti-1409 121 7 glucoside glucoside NOUN dti-1409 121 8 used use VERB dti-1409 121 9 in in ADP dti-1409 121 10 modis modis PROPN dti-1409 121 11 et et PROPN dti-1409 121 12 al al PROPN dti-1409 121 13 ’s ’s PART dti-1409 121 14 group;25 group;25 NOUN dti-1409 121 15 a1 a1 PROPN dti-1409 121 16 , , PUNCT dti-1409 121 17 a2 a2 PROPN dti-1409 121 18 , , PUNCT dti-1409 121 19 a3 a3 NOUN dti-1409 121 20 , , PUNCT dti-1409 121 21 a4 a4 NOUN dti-1409 121 22 and and CCONJ dti-1409 121 23 a5 a5 PROPN dti-1409 121 24 from from ADP dti-1409 121 25 kampmann kampmann PROPN dti-1409 121 26 et et PROPN dti-1409 121 27 al al PROPN dti-1409 121 28 ’s ’s PART dti-1409 121 29 research;23 research;23 X dti-1409 121 30 nitd448 nitd448 PROPN dti-1409 121 31 from from ADP dti-1409 121 32 poh poh PROPN dti-1409 121 33 et et PROPN dti-1409 121 34     SPACE dti-1409 121 35 al al PROPN dti-1409 121 36 ’s ’s PART dti-1409 121 37 research;22 research;22 NOUN dti-1409 121 38 and and CCONJ dti-1409 121 39 r1 r1 PROPN dti-1409 121 40 , , PUNCT dti-1409 121 41 r2 r2 PROPN dti-1409 121 42 , , PUNCT dti-1409 121 43 r3 r3 PROPN dti-1409 121 44 , , PUNCT dti-1409 121 45 r4 r4 NOUN dti-1409 121 46 , , PUNCT dti-1409 121 47 r5 r5 PROPN dti-1409 121 48 , , PUNCT dti-1409 121 49 r6 r6 NOUN dti-1409 121 50 , , PUNCT dti-1409 121 51 and and CCONJ dti-1409 121 52 r7 r7 NOUN dti-1409 121 53 generated generate VERB dti-1409 121 54 from from ADP dti-1409 121 55 yennamalli yennamalli PROPN dti-1409 121 56 et et PROPN dti-1409 121 57 al’s21 al’s21 PROPN dti-1409 121 58 research research NOUN dti-1409 121 59 were be AUX dti-1409 121 60 drawn draw VERB dti-1409 121 61 on on ADP dti-1409 121 62 zinc zinc NOUN dti-1409 121 63 database database NOUN dti-1409 121 64 , , PUNCT dti-1409 121 65 chemspider chemspider NOUN dti-1409 121 66 , , PUNCT dti-1409 121 67 and and CCONJ dti-1409 121 68 pubchem pubchem NOUN dti-1409 121 69 . . PUNCT dti-1409 122 1 then then ADV dti-1409 122 2 the the DET dti-1409 122 3 analogs analog NOUN dti-1409 122 4 with with ADP dti-1409 122 5 90 90 NUM dti-1409 122 6 % % NOUN dti-1409 122 7 identity identity NOUN dti-1409 122 8 were be AUX dti-1409 122 9 searched search VERB dti-1409 122 10 using use VERB dti-1409 122 11 query query NOUN dti-1409 122 12 tools tool NOUN dti-1409 122 13 . . PUNCT dti-1409 123 1 the the DET dti-1409 123 2 results result NOUN dti-1409 123 3 were be AUX dti-1409 123 4 drawn draw VERB dti-1409 123 5 using use VERB dti-1409 123 6 chemsketch chemsketch NOUN dti-1409 123 7 . . PUNCT dti-1409 124 1 the the DET dti-1409 124 2 total total ADJ dti-1409 124 3 number number NOUN dti-1409 124 4 of of ADP dti-1409 124 5 ligands ligand NOUN dti-1409 124 6 used use VERB dti-1409 124 7 in in ADP dti-1409 124 8 this this DET dti-1409 124 9 research research NOUN dti-1409 124 10 were be AUX dti-1409 124 11 828 828 NUM dti-1409 124 12 ligands ligand NOUN dti-1409 124 13 : : PUNCT dti-1409 124 14 395 395 NUM dti-1409 124 15 compounds compound NOUN dti-1409 124 16 were be AUX dti-1409 124 17 analogs analog NOUN dti-1409 124 18 of of ADP dti-1409 124 19 β β NOUN dti-1409 124 20 - - PROPN dti-1409 124 21 og og PROPN dti-1409 124 22 , , PUNCT dti-1409 124 23 3 3 NUM dti-1409 124 24 compounds compound VERB dti-1409 124 25 analogs analog NOUN dti-1409 124 26 of of ADP dti-1409 124 27 a1 a1 NOUN dti-1409 124 28 , , PUNCT dti-1409 124 29 1 1 NUM dti-1409 124 30 compound compound NOUN dti-1409 124 31 analog analog NOUN dti-1409 124 32 to to ADP dti-1409 124 33 a2 a2 PROPN dti-1409 124 34 , , PUNCT dti-1409 124 35 2 2 NUM dti-1409 124 36 compounds compound NOUN dti-1409 124 37 analogs analog NOUN dti-1409 124 38 of of ADP dti-1409 124 39 a3 a3 NOUN dti-1409 124 40 , , PUNCT dti-1409 124 41 1 1 NUM dti-1409 124 42 compound compound NOUN dti-1409 124 43 analog analog NOUN dti-1409 124 44 of of ADP dti-1409 124 45 a4 a4 NUM dti-1409 124 46 , , PUNCT dti-1409 124 47 2 2 NUM dti-1409 124 48 compounds compound NOUN dti-1409 124 49 analogs analog NOUN dti-1409 124 50 of of ADP dti-1409 124 51 a5 a5 PROPN dti-1409 124 52 , , PUNCT dti-1409 124 53 1 1 NUM dti-1409 124 54 compound compound NOUN dti-1409 124 55 analog analog NOUN dti-1409 124 56 of of ADP dti-1409 124 57 nitd448 nitd448 PROPN dti-1409 124 58 , , PUNCT dti-1409 124 59 131 131 NUM dti-1409 124 60 compounds compound VERB dti-1409 124 61 analogs analog NOUN dti-1409 124 62 of of ADP dti-1409 124 63 r1 r1 NOUN dti-1409 124 64 , , PUNCT dti-1409 124 65 60 60 NUM dti-1409 124 66 compounds compound VERB dti-1409 124 67 analogs analog NOUN dti-1409 124 68 of of ADP dti-1409 124 69 r2 r2 NOUN dti-1409 124 70 , , PUNCT dti-1409 124 71 13 13 NUM dti-1409 124 72 compounds compound NOUN dti-1409 124 73 analogs analog NOUN dti-1409 124 74 of of ADP dti-1409 124 75 r3 r3 PROPN dti-1409 124 76 , , PUNCT dti-1409 124 77 65 65 NUM dti-1409 124 78 compounds compound NOUN dti-1409 124 79 analogs analog NOUN dti-1409 124 80 of of ADP dti-1409 124 81 r4 r4 NOUN dti-1409 124 82 , , PUNCT dti-1409 124 83 36 36 NUM dti-1409 124 84 compounds compound NOUN dti-1409 124 85 analogs analog NOUN dti-1409 124 86 of of ADP dti-1409 124 87 r5 r5 PROPN dti-1409 124 88 , , PUNCT dti-1409 124 89 1 1 NUM dti-1409 124 90 compound compound NOUN dti-1409 124 91 analog analog NOUN dti-1409 124 92 of of ADP dti-1409 124 93 r6 r6 NOUN dti-1409 124 94 , , PUNCT dti-1409 124 95 and and CCONJ dti-1409 124 96 117 117 NUM dti-1409 124 97 compounds compound NOUN dti-1409 124 98 analogs analog NOUN dti-1409 124 99 of of ADP dti-1409 124 100 r7 r7 NOUN dti-1409 124 101 . . PUNCT dti-1409 125 1 molecular molecular ADJ dti-1409 125 2 docking docking NOUN dti-1409 125 3 . . PUNCT dti-1409 126 1 molecular molecular ADJ dti-1409 126 2 docking docking NOUN dti-1409 126 3 was be AUX dti-1409 126 4 conducted conduct VERB dti-1409 126 5 to to PART dti-1409 126 6 search search VERB dti-1409 126 7 the the DET dti-1409 126 8 most most ADV dti-1409 126 9 stable stable ADJ dti-1409 126 10 bonding bonding NOUN dti-1409 126 11 conformation conformation NOUN dti-1409 126 12 between between ADP dti-1409 126 13 the the DET dti-1409 126 14 ligand ligand NOUN dti-1409 126 15 and and CCONJ dti-1409 126 16 the the DET dti-1409 126 17 target target NOUN dti-1409 126 18 protein protein NOUN dti-1409 126 19 . . PUNCT dti-1409 127 1 this this DET dti-1409 127 2 process process NOUN dti-1409 127 3 was be AUX dti-1409 127 4 conducted conduct VERB dti-1409 127 5 twice twice ADV dti-1409 127 6 toward toward ADP dti-1409 127 7 828 828 NUM dti-1409 127 8 ligands ligand NOUN dti-1409 127 9 and and CCONJ dti-1409 127 10 14 14 NUM dti-1409 127 11 standards standard NOUN dti-1409 127 12 ( ( PUNCT dti-1409 127 13 β β NOUN dti-1409 127 14 - - ADJ dti-1409 127 15 og og PROPN dti-1409 127 16 , , PUNCT dti-1409 127 17 a1 a1 PROPN dti-1409 127 18 , , PUNCT dti-1409 127 19 a2 a2 PROPN dti-1409 127 20 , , PUNCT dti-1409 127 21 a3 a3 NOUN dti-1409 127 22 , , PUNCT dti-1409 127 23 a4 a4 PROPN dti-1409 127 24 , , PUNCT dti-1409 127 25 a5 a5 PROPN dti-1409 127 26 , , PUNCT dti-1409 127 27 nitd448 nitd448 PROPN dti-1409 127 28 , , PUNCT dti-1409 127 29 r1 r1 NOUN dti-1409 127 30 , , PUNCT dti-1409 127 31 r2 r2 PROPN dti-1409 127 32 , , PUNCT dti-1409 127 33 r3 r3 PROPN dti-1409 127 34 , , PUNCT dti-1409 127 35 r4 r4 NOUN dti-1409 127 36 , , PUNCT dti-1409 127 37 r5 r5 PROPN dti-1409 127 38 , , PUNCT dti-1409 127 39 r6 r6 NOUN dti-1409 127 40 , , PUNCT dti-1409 127 41 and and CCONJ dti-1409 127 42 r7 r7 NOUN dti-1409 127 43 ) ) PUNCT dti-1409 127 44 against against ADP dti-1409 127 45 binding bind VERB dti-1409 127 46 site site NOUN dti-1409 127 47 residues residue NOUN dti-1409 127 48 of of ADP dti-1409 127 49 β β ADJ dti-1409 127 50 - - ADJ dti-1409 127 51 og og ADJ dti-1409 127 52 pocket pocket NOUN dti-1409 127 53 ( ( PUNCT dti-1409 127 54 thr thr PROPN dti-1409 127 55 48 48 NUM dti-1409 127 56 , , PUNCT dti-1409 127 57 glu glu NOUN dti-1409 127 58 49 49 NUM dti-1409 127 59 , , PUNCT dti-1409 127 60 ala ala PROPN dti-1409 127 61 50 50 NUM dti-1409 127 62 , , PUNCT dti-1409 127 63 phe phe NOUN dti-1409 127 64 193 193 NUM dti-1409 127 65 , , PUNCT dti-1409 127 66 ala ala PROPN dti-1409 127 67 205 205 NUM dti-1409 127 68 , , PUNCT dti-1409 127 69 leu leu PROPN dti-1409 127 70 207 207 NUM dti-1409 127 71 , , PUNCT dti-1409 127 72 ser ser NOUN dti-1409 127 73 274 274 NUM dti-1409 127 74 , , PUNCT dti-1409 127 75 gln gln NOUN dti-1409 127 76 271 271 NUM dti-1409 127 77 , , PUNCT dti-1409 127 78 leu leu PROPN dti-1409 127 79 277 277 NUM dti-1409 127 80 , , PUNCT dti-1409 127 81 and and CCONJ dti-1409 127 82 thr thr PRON dti-1409 127 83 280).25 280).25 NUM dti-1409 128 1 these these DET dti-1409 128 2 contact contact NOUN dti-1409 128 3 residues residue NOUN dti-1409 128 4 were be AUX dti-1409 128 5 known know VERB dti-1409 128 6 through through ADP dti-1409 128 7 figure figure NOUN dti-1409 128 8 1 1 NUM dti-1409 128 9 . . PUNCT dti-1409 129 1 the the DET dti-1409 129 2 contact contact NOUN dti-1409 129 3 residues residue NOUN dti-1409 129 4 of of ADP dti-1409 129 5 denv-2 denv-2 NOUN dti-1409 129 6 e e NOUN dti-1409 129 7 protein protein NOUN dti-1409 129 8 in in ADP dti-1409 129 9 complex complex NOUN dti-1409 129 10 with with ADP dti-1409 129 11 β β X dti-1409 129 12 - - NOUN dti-1409 129 13 og og PROPN dti-1409 129 14 . . PUNCT dti-1409 129 15 http://www.la-press.com http://www.la-press.com X dti-1409 130 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 PROPN dti-1409 130 2 tambunan tambunan VERB dti-1409 130 3 et et NOUN dti-1409 130 4 al al PROPN dti-1409 130 5 36 36 NUM dti-1409 130 6 drug drug NOUN dti-1409 130 7 target target NOUN dti-1409 130 8 insights insight VERB dti-1409 130 9 2015:9 2015:9 NUM dti-1409 130 10 analysis analysis NOUN dti-1409 130 11 of of ADP dti-1409 130 12 denv-2 denv-2 PROPN dti-1409 130 13 e e NOUN dti-1409 130 14 protein protein NOUN dti-1409 130 15 in in ADP dti-1409 130 16 complex complex NOUN dti-1409 130 17 with with ADP dti-1409 130 18 β β X dti-1409 130 19 - - NOUN dti-1409 130 20 og og PROPN dti-1409 130 21 using use VERB dti-1409 130 22 rcsb rcsb NOUN dti-1409 130 23 pdb pdb PROPN dti-1409 130 24 ligand ligand PROPN dti-1409 130 25 explorer explorer PROPN dti-1409 130 26 4.1.0 4.1.0 PROPN dti-1409 130 27 ( ( PUNCT dti-1409 130 28 fig fig NOUN dti-1409 130 29 . . PUNCT dti-1409 130 30 1 1 NUM dti-1409 130 31 ) ) PUNCT dti-1409 130 32 . . PUNCT dti-1409 131 1 the the DET dti-1409 131 2 result result NOUN dti-1409 131 3 of of ADP dti-1409 131 4 molecular molecular ADJ dti-1409 131 5 docking docking NOUN dti-1409 131 6 revealed reveal VERB dti-1409 131 7 nine nine NUM dti-1409 131 8 top top ADJ dti-1409 131 9 ligands ligand NOUN dti-1409 131 10 with with ADP dti-1409 131 11 comparable comparable ADJ dti-1409 131 12 value value NOUN dti-1409 131 13 of of ADP dti-1409 131 14 ∆g0 ∆g0 NOUN dti-1409 131 15 binding bind VERB dti-1409 131 16 with with ADP dti-1409 131 17 standards standard NOUN dti-1409 131 18 ( ( PUNCT dti-1409 131 19 table table NOUN dti-1409 131 20     SPACE dti-1409 131 21 1 1 NUM dti-1409 131 22 ) ) PUNCT dti-1409 131 23 . . PUNCT dti-1409 132 1 the the DET dti-1409 132 2 more more ADV dti-1409 132 3 negative negative ADJ dti-1409 132 4 ∆g0 ∆g0 NOUN dti-1409 132 5 binding bind VERB dti-1409 132 6 , , PUNCT dti-1409 132 7 the the PRON dti-1409 132 8 stronger strong ADJ dti-1409 132 9 the the DET dti-1409 132 10 interaction interaction NOUN dti-1409 132 11 between between ADP dti-1409 132 12 the the DET dti-1409 132 13 ligand ligand NOUN dti-1409 132 14 and and CCONJ dti-1409 132 15 the the DET dti-1409 132 16 target target NOUN dti-1409 132 17 protein protein NOUN dti-1409 132 18 . . PUNCT dti-1409 133 1 while while SCONJ dti-1409 133 2 the the PRON dti-1409 133 3 higher high ADJ dti-1409 133 4 the the DET dti-1409 133 5 pki pki PROPN dti-1409 133 6 , , PUNCT dti-1409 133 7 the the PRON dti-1409 133 8 stronger strong ADJ dti-1409 133 9 the the DET dti-1409 133 10 affinity affinity NOUN dti-1409 133 11 of of ADP dti-1409 133 12 the the DET dti-1409 133 13 receptor receptor NOUN dti-1409 133 14 – – PUNCT dti-1409 133 15 ligand ligand NOUN dti-1409 133 16 complex complex NOUN dti-1409 133 17 . . PUNCT dti-1409 134 1 in in ADP dti-1409 134 2 this this DET dti-1409 134 3 case case NOUN dti-1409 134 4 , , PUNCT dti-1409 134 5 ligand ligand NOUN dti-1409 134 6 26124033 26124033 NUM dti-1409 134 7 , , PUNCT dti-1409 134 8 which which PRON dti-1409 134 9 is be AUX dti-1409 134 10 an an DET dti-1409 134 11 analog analog NOUN dti-1409 134 12 of of ADP dti-1409 134 13 r1 r1 NOUN dti-1409 134 14 , , PUNCT dti-1409 134 15 has have VERB dti-1409 134 16 the the DET dti-1409 134 17 strongest strong ADJ dti-1409 134 18 affinity affinity NOUN dti-1409 134 19 toward toward ADP dti-1409 134 20 the the DET dti-1409 134 21 β β NOUN dti-1409 134 22 - - ADJ dti-1409 134 23 og og ADJ dti-1409 134 24 pocket pocket NOUN dti-1409 134 25 among among ADP dti-1409 134 26 all all DET dti-1409 134 27 ligands ligand NOUN dti-1409 134 28 . . PUNCT dti-1409 135 1 according accord VERB dti-1409 135 2 to to ADP dti-1409 135 3 the the DET dti-1409 135 4 value value NOUN dti-1409 135 5 of of ADP dti-1409 135 6 ∆g0 ∆g0 NOUN dti-1409 135 7 binding bind VERB dti-1409 135 8 and and CCONJ dti-1409 135 9 pki pki PROPN dti-1409 135 10 , , PUNCT dti-1409 135 11 ligand ligand NOUN dti-1409 135 12 26124033 26124033 NUM dti-1409 135 13 has have VERB dti-1409 135 14 stronger strong ADJ dti-1409 135 15 affinity affinity NOUN dti-1409 135 16 than than ADP dti-1409 135 17 r1 r1 NOUN dti-1409 135 18 to to ADP dti-1409 135 19 the the DET dti-1409 135 20 β β NOUN dti-1409 135 21 - - ADJ dti-1409 135 22 og og ADJ dti-1409 135 23 pocket pocket NOUN dti-1409 135 24 . . PUNCT dti-1409 136 1 the the DET dti-1409 136 2 structure structure NOUN dti-1409 136 3 of of ADP dti-1409 136 4 26124033 26124033 NUM dti-1409 136 5 and and CCONJ dti-1409 136 6 r1 r1 PROPN dti-1409 136 7 is be AUX dti-1409 136 8 shown show VERB dti-1409 136 9 in in ADP dti-1409 136 10 figure figure NOUN dti-1409 136 11 2a 2a NUM dti-1409 136 12 and and CCONJ dti-1409 136 13     SPACE dti-1409 136 14 b b NOUN dti-1409 136 15 , , PUNCT dti-1409 136 16 respectively respectively ADV dti-1409 136 17 . . PUNCT dti-1409 137 1 the the DET dti-1409 137 2 best good ADJ dti-1409 137 3 five five NUM dti-1409 137 4 standards standard NOUN dti-1409 137 5 according accord VERB dti-1409 137 6 to to ADP dti-1409 137 7 molecular molecular ADJ dti-1409 137 8 docking docking NOUN dti-1409 137 9 result result NOUN dti-1409 137 10 are be AUX dti-1409 137 11 a5 a5 NOUN dti-1409 137 12 , , PUNCT dti-1409 137 13 β β NOUN dti-1409 137 14 - - PUNCT dti-1409 137 15 og og PROPN dti-1409 137 16 , , PUNCT dti-1409 137 17 nitd448 nitd448 PROPN dti-1409 137 18 , , PUNCT dti-1409 137 19 r1 r1 NOUN dti-1409 137 20 , , PUNCT dti-1409 137 21 and and CCONJ dti-1409 137 22 r2 r2 PROPN dti-1409 137 23 ( ( PUNCT dti-1409 137 24 table table NOUN dti-1409 137 25 1 1 NUM dti-1409 137 26 ) ) PUNCT dti-1409 137 27 . . PUNCT dti-1409 138 1 a5 a5 PROPN dti-1409 138 2 generated generate VERB dti-1409 138 3 the the DET dti-1409 138 4 most most ADV dti-1409 138 5 negative negative ADJ dti-1409 138 6 ∆g0 ∆g0 NOUN dti-1409 138 7 binding bind VERB dti-1409 138 8 of of ADP dti-1409 138 9 all all DET dti-1409 138 10 standards standard NOUN dti-1409 138 11 , , PUNCT dti-1409 138 12 which which PRON dti-1409 138 13 was be AUX dti-1409 138 14 also also ADV dti-1409 138 15 more more ADV dti-1409 138 16 negative negative ADJ dti-1409 138 17 than than ADP dti-1409 138 18 the the DET dti-1409 138 19 best good ADJ dti-1409 138 20 ligands ligand NOUN dti-1409 138 21 displayed display VERB dti-1409 138 22 in in ADP dti-1409 138 23 table table NOUN dti-1409 138 24 1 1 NUM dti-1409 138 25 , , PUNCT dti-1409 138 26 26124033 26124033 NUM dti-1409 138 27 . . PUNCT dti-1409 139 1 there there PRON dti-1409 139 2 were be VERB dti-1409 139 3 several several ADJ dti-1409 139 4 compounds compound NOUN dti-1409 139 5 generated generate VERB dti-1409 139 6 from from ADP dti-1409 139 7 molecular molecular ADJ dti-1409 139 8 docking docking NOUN dti-1409 139 9 that that PRON dti-1409 139 10 possessed possess VERB dti-1409 139 11 far far ADV dti-1409 139 12 lower low ADJ dti-1409 139 13 ∆g0 ∆g0 NOUN dti-1409 139 14 binding bind VERB dti-1409 139 15 than than ADP dti-1409 139 16 a5 a5 PROPN dti-1409 139 17 . . PUNCT dti-1409 140 1 however however ADV dti-1409 140 2 , , PUNCT dti-1409 140 3 all all PRON dti-1409 140 4 of of ADP dti-1409 140 5 them they PRON dti-1409 140 6 have have AUX dti-1409 140 7 shown show VERB dti-1409 140 8 poor poor ADJ dti-1409 140 9 pharmacological pharmacological ADJ dti-1409 140 10 characteristics characteristic NOUN dti-1409 140 11 upon upon SCONJ dti-1409 140 12 prediction prediction NOUN dti-1409 140 13 . . PUNCT dti-1409 141 1 therefore therefore ADV dti-1409 141 2 , , PUNCT dti-1409 141 3 the the DET dti-1409 141 4 results result NOUN dti-1409 141 5 displayed display VERB dti-1409 141 6 in in ADP dti-1409 141 7 table table NOUN dti-1409 141 8 1 1 NUM dti-1409 141 9 representing represent VERB dti-1409 141 10 the the DET dti-1409 141 11 ligands ligand NOUN dti-1409 141 12 with with ADP dti-1409 141 13 slightly slightly ADV dti-1409 141 14 lower low ADJ dti-1409 141 15 value value NOUN dti-1409 141 16 than than ADP dti-1409 141 17 or or CCONJ dti-1409 141 18 comparable comparable ADJ dti-1409 141 19 value value NOUN dti-1409 141 20 of of ADP dti-1409 141 21 ∆g0 ∆g0 NOUN dti-1409 141 22 binding bind VERB dti-1409 141 23 with with ADP dti-1409 141 24 standards standard NOUN dti-1409 141 25 yet yet ADV dti-1409 141 26 possess possess VERB dti-1409 141 27 good good ADJ dti-1409 141 28 pharmacological pharmacological ADJ dti-1409 141 29 properties property NOUN dti-1409 141 30 . . PUNCT dti-1409 142 1 the the DET dti-1409 142 2 structure structure NOUN dti-1409 142 3 of of ADP dti-1409 142 4 26124033 26124033 NUM dti-1409 142 5 and and CCONJ dti-1409 142 6 r1 r1 PROPN dti-1409 142 7 differ differ VERB dti-1409 142 8 from from ADP dti-1409 142 9 the the DET dti-1409 142 10 structure structure NOUN dti-1409 142 11 of of ADP dti-1409 142 12 26124033 26124033 NUM dti-1409 142 13 by by ADP dti-1409 142 14 an an DET dti-1409 142 15 extra extra ADJ dti-1409 142 16 methyl methyl NOUN dti-1409 142 17 and and CCONJ dti-1409 142 18 chlorine chlorine NOUN dti-1409 142 19 group group NOUN dti-1409 142 20 ( ( PUNCT dti-1409 142 21 fig fig NOUN dti-1409 142 22 . . PUNCT dti-1409 142 23     SPACE dti-1409 142 24 2 2 NUM dti-1409 142 25 ) ) PUNCT dti-1409 142 26 . . PUNCT dti-1409 143 1 table table NOUN dti-1409 143 2 1 1 NUM dti-1409 143 3 . . PUNCT dti-1409 144 1 the the DET dti-1409 144 2 top top ADJ dti-1409 144 3 nine nine NUM dti-1409 144 4 ligands ligand NOUN dti-1409 144 5 and and CCONJ dti-1409 144 6 five five NUM dti-1409 144 7 standards standard NOUN dti-1409 144 8 based base VERB dti-1409 144 9 on on ADP dti-1409 144 10 ∆g0 ∆g0 PROPN dti-1409 144 11 binding bind VERB dti-1409 144 12 and and CCONJ dti-1409 144 13 pki pki PROPN dti-1409 144 14 value value NOUN dti-1409 144 15 . . PUNCT dti-1409 145 1 ligands ligand NOUN dti-1409 145 2 chemical chemical ADJ dti-1409 145 3 structure structure NOUN dti-1409 145 4 δg0(kcal δg0(kcal PROPN dti-1409 145 5 / / SYM dti-1409 145 6 mol mol NOUN dti-1409 145 7 ) ) PUNCT dti-1409 145 8 pki pki NOUN dti-1409 145 9 26124033 26124033 NUM dti-1409 145 10 -34.46 -34.46 PROPN dti-1409 145 11 25.11 25.11 NUM dti-1409 145 12 8900380 8900380 NUM dti-1409 145 13 -34.43 -34.43 PROPN dti-1409 145 14 25.08 25.08 NUM dti-1409 145 15 72400218 72400218 NUM dti-1409 145 16 -34.27 -34.27 PROPN dti-1409 145 17 24.97 24.97 NUM dti-1409 145 18 1004361 1004361 NUM dti-1409 145 19 -34.21 -34.21 PROPN dti-1409 145 20 24.92 24.92 NUM dti-1409 145 21 ( ( PUNCT dti-1409 145 22 continued continue VERB dti-1409 145 23 ) ) PUNCT dti-1409 145 24 http://www.la-press.com http://www.la-press.com X dti-1409 146 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 AUX dti-1409 146 2 screening screen VERB dti-1409 146 3 analogs analog NOUN dti-1409 146 4 of of ADP dti-1409 146 5 β β X dti-1409 146 6 - - ADJ dti-1409 146 7 og og ADJ dti-1409 146 8 pocket pocket NOUN dti-1409 146 9 binder binder NOUN dti-1409 146 10 37drug 37drug NUM dti-1409 146 11 target target NOUN dti-1409 146 12 insights insight VERB dti-1409 146 13 2015:9 2015:9 PRON dti-1409 146 14 table table NOUN dti-1409 146 15 1 1 NUM dti-1409 146 16 . . PUNCT dti-1409 147 1 ( ( PUNCT dti-1409 147 2 continued continue VERB dti-1409 147 3 ) ) PUNCT dti-1409 147 4 ligands ligand VERB dti-1409 147 5 chemical chemical ADJ dti-1409 147 6 structure structure NOUN dti-1409 147 7 δg0(kcal δg0(kcal PROPN dti-1409 147 8 / / SYM dti-1409 147 9 mol mol NOUN dti-1409 147 10 ) ) PUNCT dti-1409 147 11 pki pki PROPN dti-1409 147 12 14272771 14272771 NUM dti-1409 147 13 -34.04 -34.04 PROPN dti-1409 147 14 24.80 24.80 NUM dti-1409 147 15 8900340 8900340 NUM dti-1409 147 16 -33.98 -33.98 ADP dti-1409 147 17 24.76 24.76 NUM dti-1409 147 18 20610844 20610844 NUM dti-1409 147 19 -33.96 -33.96 SYM dti-1409 147 20 24.74 24.74 NUM dti-1409 147 21 26124083 26124083 NUM dti-1409 147 22 -33.94 -33.94 SYM dti-1409 147 23 24.73 24.73 NUM dti-1409 147 24 26124224 26124224 NUM dti-1409 147 25 -33.66 -33.66 ADP dti-1409 147 26 24.52 24.52 NUM dti-1409 147 27 a5 a5 NOUN dti-1409 147 28 -35.48 -35.48 X dti-1409 148 1 25.85 25.85 NUM dti-1409 148 2 ( ( PUNCT dti-1409 148 3 continued continue VERB dti-1409 148 4 ) ) PUNCT dti-1409 148 5 http://www.la-press.com http://www.la-press.com X dti-1409 149 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 PROPN dti-1409 149 2 tambunan tambunan NOUN dti-1409 149 3 et et NOUN dti-1409 149 4 al al PROPN dti-1409 149 5 38 38 NUM dti-1409 149 6 drug drug NOUN dti-1409 149 7 target target NOUN dti-1409 149 8 insights insight NOUN dti-1409 149 9 2015:9 2015:9 PRON dti-1409 149 10 table table NOUN dti-1409 149 11 1 1 NUM dti-1409 149 12 . . PUNCT dti-1409 150 1 ( ( PUNCT dti-1409 150 2 continued continue VERB dti-1409 150 3 ) ) PUNCT dti-1409 150 4 ligands ligand VERB dti-1409 150 5 chemical chemical ADJ dti-1409 150 6 structure structure NOUN dti-1409 150 7 δg0(kcal δg0(kcal PROPN dti-1409 150 8 / / SYM dti-1409 150 9 mol mol NOUN dti-1409 150 10 ) ) PUNCT dti-1409 150 11 pki pki PROPN dti-1409 150 12 r1 r1 PROPN dti-1409 150 13 -32.43 -32.43 PUNCT dti-1409 150 14 23.63 23.63 NUM dti-1409 150 15 nitd448 nitd448 X dti-1409 150 16 -31.79 -31.79 PROPN dti-1409 150 17 23.16 23.16 NUM dti-1409 150 18 r2 r2 NOUN dti-1409 150 19 -31.00 -31.00 PUNCT dti-1409 150 20 22.59 22.59 NUM dti-1409 150 21 bog bog NOUN dti-1409 150 22 -18.10 -18.10 PROPN dti-1409 150 23 13.19 13.19 NUM dti-1409 150 24 note note NOUN dti-1409 150 25 : : PUNCT dti-1409 150 26 the the DET dti-1409 150 27 compounds compound NOUN dti-1409 150 28 printed print VERB dti-1409 150 29 in in ADP dti-1409 150 30 bold bold ADJ dti-1409 150 31 are be AUX dti-1409 150 32 standards standard NOUN dti-1409 150 33 . . PUNCT dti-1409 151 1 figure figure NOUN dti-1409 151 2 2 2 NUM dti-1409 151 3 . . PUNCT dti-1409 151 4 comparison comparison NOUN dti-1409 151 5 of of ADP dti-1409 151 6 structure structure NOUN dti-1409 151 7 between between ADP dti-1409 151 8 ( ( PUNCT dti-1409 151 9 a a X dti-1409 151 10 ) ) PUNCT dti-1409 151 11 26124033 26124033 NUM dti-1409 151 12 and and CCONJ dti-1409 151 13 ( ( PUNCT dti-1409 151 14 b b NOUN dti-1409 151 15 ) ) PUNCT dti-1409 151 16 r1 r1 PROPN dti-1409 151 17 . . PUNCT dti-1409 152 1 http://www.la-press.com http://www.la-press.com X dti-1409 153 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 AUX dti-1409 153 2 screening screen VERB dti-1409 153 3 analogs analog NOUN dti-1409 153 4 of of ADP dti-1409 153 5 β β X dti-1409 153 6 - - ADJ dti-1409 153 7 og og ADJ dti-1409 153 8 pocket pocket NOUN dti-1409 153 9 binder binder NOUN dti-1409 153 10 39drug 39drug PRON dti-1409 153 11 target target NOUN dti-1409 153 12 insights insight VERB dti-1409 153 13 2015:9 2015:9 NUM dti-1409 153 14 this this DET dti-1409 153 15 difference difference NOUN dti-1409 153 16 leads lead VERB dti-1409 153 17 to to ADP dti-1409 153 18 a a DET dti-1409 153 19 distinct distinct ADJ dti-1409 153 20 value value NOUN dti-1409 153 21 of of ADP dti-1409 153 22 ∆g0 ∆g0 NOUN dti-1409 153 23 binding bind VERB dti-1409 153 24 and and CCONJ dti-1409 153 25 the the DET dti-1409 153 26 interaction interaction NOUN dti-1409 153 27 of of ADP dti-1409 153 28 ligand ligand ADJ dti-1409 153 29 – – PUNCT dti-1409 153 30 receptor receptor NOUN dti-1409 153 31 . . PUNCT dti-1409 154 1 ligand ligand PROPN dti-1409 154 2 26124033 26124033 NUM dti-1409 154 3 formed form VERB dti-1409 154 4 hydrogen hydrogen NOUN dti-1409 154 5 bond bond NOUN dti-1409 154 6 with with ADP dti-1409 154 7 the the DET dti-1409 154 8 side side NOUN dti-1409 154 9 chain chain NOUN dti-1409 154 10 of of ADP dti-1409 154 11 gln gln PROPN dti-1409 154 12 200 200 NUM dti-1409 154 13 and and CCONJ dti-1409 154 14 the the DET dti-1409 154 15 backbone backbone NOUN dti-1409 154 16 of of ADP dti-1409 154 17 trp trp PROPN dti-1409 154 18 206 206 NUM dti-1409 154 19 in in ADP dti-1409 154 20 the the DET dti-1409 154 21 β β NOUN dti-1409 154 22 - - ADJ dti-1409 154 23 og og ADJ dti-1409 154 24 pocket pocket NOUN dti-1409 154 25 , , PUNCT dti-1409 154 26 while while SCONJ dti-1409 154 27 r1 r1 PROPN dti-1409 154 28 maintained maintain VERB dti-1409 154 29 hydrophobic hydrophobic NOUN dti-1409 154 30 interaction interaction NOUN dti-1409 154 31 between between ADP dti-1409 154 32 its its PRON dti-1409 154 33 aromatic aromatic ADJ dti-1409 154 34 group group NOUN dti-1409 154 35 and and CCONJ dti-1409 154 36 phe phe PROPN dti-1409 154 37 279 279 NUM dti-1409 154 38 ’s ’s PART dti-1409 154 39 aromatic aromatic ADJ dti-1409 154 40 group group NOUN dti-1409 154 41 of of ADP dti-1409 154 42 target target NOUN dti-1409 154 43 receptor receptor NOUN dti-1409 154 44 ( ( PUNCT dti-1409 154 45 fig fig NOUN dti-1409 154 46 . . PUNCT dti-1409 154 47     SPACE dti-1409 154 48 3 3 NUM dti-1409 154 49 ) ) PUNCT dti-1409 154 50 . . PUNCT dti-1409 155 1 in in ADP dti-1409 155 2     SPACE dti-1409 155 3 yennamalli yennamalli PROPN dti-1409 155 4 et et PROPN dti-1409 155 5 al al PROPN dti-1409 155 6 ’s ’s PART dti-1409 155 7 research,21 research,21 PROPN dti-1409 155 8 r1 r1 PROPN dti-1409 155 9 and and CCONJ dti-1409 155 10 r2 r2 PROPN dti-1409 155 11 were be AUX dti-1409 155 12 used use VERB dti-1409 155 13 to to PART dti-1409 155 14 target target VERB dti-1409 155 15 site site NOUN dti-1409 155 16 i i PRON dti-1409 155 17 of of ADP dti-1409 155 18 denv denv NOUN dti-1409 155 19 envelope envelope NOUN dti-1409 155 20 protein protein NOUN dti-1409 155 21 . . PUNCT dti-1409 156 1 the the DET dti-1409 156 2 research research NOUN dti-1409 156 3 generated generate VERB dti-1409 156 4 r1 r1 PROPN dti-1409 156 5 as as ADP dti-1409 156 6 the the DET dti-1409 156 7 best good ADJ dti-1409 156 8 ligand ligand NOUN dti-1409 156 9 to to PART dti-1409 156 10 target target VERB dti-1409 156 11 that that DET dti-1409 156 12 site site NOUN dti-1409 156 13 and and CCONJ dti-1409 156 14 suggested suggest VERB dti-1409 156 15 that that SCONJ dti-1409 156 16 r1 r1 PROPN dti-1409 156 17 might might AUX dti-1409 156 18 inhibit inhibit VERB dti-1409 156 19 different different ADJ dti-1409 156 20 targets target NOUN dti-1409 156 21 of of ADP dti-1409 156 22 denv denv ADJ dti-1409 156 23 protein protein NOUN dti-1409 156 24 . . PUNCT dti-1409 157 1 based base VERB dti-1409 157 2 on on ADP dti-1409 157 3 molecular molecular ADJ dti-1409 157 4 docking docking NOUN dti-1409 157 5 result result NOUN dti-1409 157 6 in in ADP dti-1409 157 7 our our PRON dti-1409 157 8 research research NOUN dti-1409 157 9 , , PUNCT dti-1409 157 10 it it PRON dti-1409 157 11 is be AUX dti-1409 157 12 revealed reveal VERB dti-1409 157 13 that that SCONJ dti-1409 157 14 r1 r1 PROPN dti-1409 157 15 also also ADV dti-1409 157 16 has have VERB dti-1409 157 17 strong strong ADJ dti-1409 157 18 interaction interaction NOUN dti-1409 157 19 with with ADP dti-1409 157 20 the the DET dti-1409 157 21 β β NOUN dti-1409 157 22 - - ADJ dti-1409 157 23 og og ADJ dti-1409 157 24 binding bind VERB dti-1409 157 25 pocket pocket NOUN dti-1409 157 26 of of ADP dti-1409 157 27 denv denv NOUN dti-1409 157 28 envelope envelope NOUN dti-1409 157 29 protein protein NOUN dti-1409 157 30 . . PUNCT dti-1409 158 1 however however ADV dti-1409 158 2 , , PUNCT dti-1409 158 3 its its PRON dti-1409 158 4 standard standard ADJ dti-1409 158 5 binding bind VERB dti-1409 158 6 free free ADJ dti-1409 158 7 energy energy NOUN dti-1409 158 8 with with ADP dti-1409 158 9 the the DET dti-1409 158 10 target target NOUN dti-1409 158 11 receptor receptor NOUN dti-1409 158 12 is be AUX dti-1409 158 13 higher high ADJ dti-1409 158 14 than than ADP dti-1409 158 15 its its PRON dti-1409 158 16 analog analog NOUN dti-1409 158 17 and and CCONJ dti-1409 158 18 a5 a5 NOUN dti-1409 158 19 . . PUNCT dti-1409 159 1 a5 a5 PROPN dti-1409 159 2 is be AUX dti-1409 159 3 the the DET dti-1409 159 4 best good ADJ dti-1409 159 5 ligand ligand NOUN dti-1409 159 6 generated generate VERB dti-1409 159 7 from from ADP dti-1409 159 8 kampmann kampmann PROPN dti-1409 159 9 et et PROPN dti-1409 159 10 al al PROPN dti-1409 159 11 ’s ’s PART dti-1409 159 12 research23 research23 NOUN dti-1409 159 13 that that PRON dti-1409 159 14 targeted target VERB dti-1409 159 15 β β NOUN dti-1409 159 16 - - ADJ dti-1409 159 17 og og ADJ dti-1409 159 18 pocket pocket NOUN dti-1409 159 19 . . PUNCT dti-1409 160 1 our our PRON dti-1409 160 2 research research NOUN dti-1409 160 3 confirms confirm VERB dti-1409 160 4 that that SCONJ dti-1409 160 5 a5 a5 PROPN dti-1409 160 6 does do AUX dti-1409 160 7 indeed indeed ADV dti-1409 160 8 have have VERB dti-1409 160 9 strong strong ADJ dti-1409 160 10 affinity affinity NOUN dti-1409 160 11 with with ADP dti-1409 160 12 the the DET dti-1409 160 13 target target NOUN dti-1409 160 14 receptor receptor NOUN dti-1409 160 15 as as SCONJ dti-1409 160 16 represented represent VERB dti-1409 160 17 by by ADP dti-1409 160 18 its its PRON dti-1409 160 19 lowest low ADJ dti-1409 160 20 ∆g0 ∆g0 NOUN dti-1409 160 21 binding bind VERB dti-1409 160 22 value value NOUN dti-1409 160 23 among among ADP dti-1409 160 24 top top ADJ dti-1409 160 25 ligands ligand NOUN dti-1409 160 26 and and CCONJ dti-1409 160 27 standards standard NOUN dti-1409 160 28 . . PUNCT dti-1409 161 1 a5 a5 PROPN dti-1409 161 2 maintained maintain VERB dti-1409 161 3 strong strong ADJ dti-1409 161 4 hydrophobic hydrophobic NOUN dti-1409 161 5 interaction interaction NOUN dti-1409 161 6 with with ADP dti-1409 161 7 phe279 phe279 NOUN dti-1409 161 8 of of ADP dti-1409 161 9 β β ADJ dti-1409 161 10 - - ADJ dti-1409 161 11 og og ADJ dti-1409 161 12 pocket pocket NOUN dti-1409 161 13 ( ( PUNCT dti-1409 161 14 fig fig NOUN dti-1409 161 15 . . PUNCT dti-1409 161 16 4 4 NUM dti-1409 161 17 ) ) PUNCT dti-1409 161 18 . . PUNCT dti-1409 162 1 analysis analysis NOUN dti-1409 162 2 of of ADP dti-1409 162 3 pharmacological pharmacological ADJ dti-1409 162 4 prediction prediction NOUN dti-1409 162 5 . . PUNCT dti-1409 163 1 the the DET dti-1409 163 2 pharmacological pharmacological ADJ dti-1409 163 3 characteristic characteristic NOUN dti-1409 163 4 of of ADP dti-1409 163 5 drug drug NOUN dti-1409 163 6 candidates candidate NOUN dti-1409 163 7 was be AUX dti-1409 163 8 predicted predict VERB dti-1409 163 9 using use VERB dti-1409 163 10 several several ADJ dti-1409 163 11 software software NOUN dti-1409 163 12 , , PUNCT dti-1409 163 13 including include VERB dti-1409 163 14 acd acd NOUN dti-1409 163 15 / / SYM dti-1409 163 16 i i NOUN dti-1409 163 17 - - PUNCT dti-1409 163 18 lab lab NOUN dti-1409 163 19 , , PUNCT dti-1409 163 20 faf faf NOUN dti-1409 163 21 - - PUNCT dti-1409 163 22 drugs drug NOUN dti-1409 163 23 2 2 NUM dti-1409 163 24 , , PUNCT dti-1409 163 25 and and CCONJ dti-1409 163 26 osiris osiris PROPN dti-1409 163 27 property property NOUN dti-1409 163 28 explorer explorer NOUN dti-1409 163 29 . . PUNCT dti-1409 164 1 lipinski lipinski PROPN dti-1409 164 2 ’s ’s PART dti-1409 164 3 ro5 ro5 PROPN dti-1409 164 4 is be AUX dti-1409 164 5 a a DET dti-1409 164 6 good good ADJ dti-1409 164 7 approach approach NOUN dti-1409 164 8 for for ADP dti-1409 164 9 designing design VERB dti-1409 164 10 a a DET dti-1409 164 11 drug drug NOUN dti-1409 164 12 that that PRON dti-1409 164 13 will will AUX dti-1409 164 14 be be AUX dti-1409 164 15 administered administer VERB dti-1409 164 16 orally orally ADV dti-1409 164 17 . . PUNCT dti-1409 165 1 most most ADJ dti-1409 165 2 drugs drug NOUN dti-1409 165 3 that that PRON dti-1409 165 4 pass pass VERB dti-1409 165 5 clinical clinical ADJ dti-1409 165 6 trials trial NOUN dti-1409 165 7 fail fail VERB dti-1409 165 8 to to PART dti-1409 165 9 reach reach VERB dti-1409 165 10 the the DET dti-1409 165 11 market market NOUN dti-1409 165 12 because because SCONJ dti-1409 165 13 they they PRON dti-1409 165 14 are be AUX dti-1409 165 15 not not PART dti-1409 165 16 orally orally ADV dti-1409 165 17 active active ADJ dti-1409 165 18 . . PUNCT dti-1409 166 1 therefore therefore ADV dti-1409 166 2 , , PUNCT dti-1409 166 3 a a DET dti-1409 166 4 drug drug NOUN dti-1409 166 5 candidate candidate NOUN dti-1409 166 6 that that PRON dti-1409 166 7 conforms conform VERB dti-1409 166 8 to to ADP dti-1409 166 9 these these DET dti-1409 166 10 five five NUM dti-1409 166 11 rules rule NOUN dti-1409 166 12 will will AUX dti-1409 166 13 have have AUX dti-1409 166 14 increased increase VERB dti-1409 166 15 probability probability NOUN dti-1409 166 16 to to PART dti-1409 166 17 reach reach VERB dti-1409 166 18 the the DET dti-1409 166 19 market market NOUN dti-1409 166 20 . . PUNCT dti-1409 167 1 an an DET dti-1409 167 2 orally orally ADV dti-1409 167 3 active active ADJ dti-1409 167 4 drug drug NOUN dti-1409 167 5 should should AUX dti-1409 167 6 not not PART dti-1409 167 7 violate violate VERB dti-1409 167 8 more more ADJ dti-1409 167 9 than than ADP dti-1409 167 10 one one NUM dti-1409 167 11 of of ADP dti-1409 167 12 these these DET dti-1409 167 13 criteria criterion NOUN dti-1409 167 14 : : PUNCT dti-1409 167 15 ( ( PUNCT dti-1409 167 16 i i NOUN dti-1409 167 17 ) ) PUNCT dti-1409 167 18 it it PRON dti-1409 167 19 should should AUX dti-1409 167 20 have have VERB dti-1409 167 21 less less ADJ dti-1409 167 22 than than ADP dti-1409 167 23 five five NUM dti-1409 167 24 hydrogen hydrogen NOUN dti-1409 167 25 bond bond NOUN dti-1409 167 26 donors donor NOUN dti-1409 167 27 , , PUNCT dti-1409 167 28 ( ( PUNCT dti-1409 167 29 ii ii NOUN dti-1409 167 30 ) ) PUNCT dti-1409 167 31 it it PRON dti-1409 167 32 should should AUX dti-1409 167 33 have have VERB dti-1409 167 34 less less ADJ dti-1409 167 35 than than ADP dti-1409 167 36 10 10 NUM dti-1409 167 37 hydrogen hydrogen NOUN dti-1409 167 38 bond bond NOUN dti-1409 167 39 acceptors acceptor NOUN dti-1409 167 40 , , PUNCT dti-1409 167 41 ( ( PUNCT dti-1409 167 42 iii iii X dti-1409 167 43 ) ) PUNCT dti-1409 167 44 its its PRON dti-1409 167 45 molecular molecular ADJ dti-1409 167 46 mass mass NOUN dti-1409 167 47 should should AUX dti-1409 167 48 not not PART dti-1409 167 49 be be AUX dti-1409 167 50 more more ADJ dti-1409 167 51 than than ADP dti-1409 167 52 500 500 NUM dti-1409 167 53     SPACE dti-1409 167 54 da da NOUN dti-1409 167 55 and and CCONJ dti-1409 167 56 ( ( PUNCT dti-1409 167 57 iv iv X dti-1409 167 58 ) ) PUNCT dti-1409 167 59 its its PRON dti-1409 167 60 log log NOUN dti-1409 167 61 p p X dti-1409 167 62 ( ( PUNCT dti-1409 167 63 octanol octanol NOUN dti-1409 167 64 - - PUNCT dti-1409 167 65 water water NOUN dti-1409 167 66 partition partition NOUN dti-1409 167 67 coefficient coefficient NOUN dti-1409 167 68 ) ) PUNCT dti-1409 167 69 value value NOUN dti-1409 167 70 should should AUX dti-1409 167 71 be be AUX dti-1409 167 72 , , PUNCT dti-1409 167 73 5.30 5.30 NUM dti-1409 167 74 these these DET dti-1409 167 75 rules rule NOUN dti-1409 167 76 involve involve VERB dti-1409 167 77 numbers number NOUN dti-1409 167 78 that that PRON dti-1409 167 79 are be AUX dti-1409 167 80 multiples multiple NOUN dti-1409 167 81 of of ADP dti-1409 167 82 five five NUM dti-1409 167 83 ; ; PUNCT dti-1409 167 84 therefore therefore ADV dti-1409 167 85 , , PUNCT dti-1409 167 86 lipinski lipinski PROPN dti-1409 167 87 ’s ’s PART dti-1409 167 88 rule rule NOUN dti-1409 167 89 is be AUX dti-1409 167 90 also also ADV dti-1409 167 91 known know VERB dti-1409 167 92 as as ADP dti-1409 167 93 the the DET dti-1409 167 94 rule rule NOUN dti-1409 167 95 of of ADP dti-1409 167 96 five five NUM dti-1409 167 97 ( ( PUNCT dti-1409 167 98 ro5 ro5 NOUN dti-1409 167 99 ) ) PUNCT dti-1409 167 100 . . PUNCT dti-1409 168 1 the the DET dti-1409 168 2 results result NOUN dti-1409 168 3 of of ADP dti-1409 168 4 lipinski lipinski PROPN dti-1409 168 5 ’s ’s PART dti-1409 168 6 rule rule NOUN dti-1409 168 7 calculation calculation NOUN dti-1409 168 8 for for ADP dti-1409 168 9 ligands ligand NOUN dti-1409 168 10 and and CCONJ dti-1409 168 11 standards standard NOUN dti-1409 168 12 are be AUX dti-1409 168 13 shown show VERB dti-1409 168 14 in in ADP dti-1409 168 15 table table NOUN dti-1409 168 16 2 2 NUM dti-1409 168 17 . . PUNCT dti-1409 168 18 according accord VERB dti-1409 168 19 to to ADP dti-1409 168 20 the the DET dti-1409 168 21 data datum NOUN dti-1409 168 22 , , PUNCT dti-1409 168 23 only only ADV dti-1409 168 24 two two NUM dti-1409 168 25 ligands ligand NOUN dti-1409 168 26 violate violate VERB dti-1409 168 27 more more ADJ dti-1409 168 28 than than ADP dti-1409 168 29 one one NUM dti-1409 168 30 rule rule NOUN dti-1409 168 31 of of ADP dti-1409 168 32 ro5 ro5 NOUN dti-1409 168 33 , , PUNCT dti-1409 168 34 while while SCONJ dti-1409 168 35 the the DET dti-1409 168 36 rest rest NOUN dti-1409 168 37 of of ADP dti-1409 168 38 them they PRON dti-1409 168 39 only only ADV dti-1409 168 40 violate violate VERB dti-1409 168 41 one one NUM dti-1409 168 42 rule rule NOUN dti-1409 168 43 . . PUNCT dti-1409 169 1 ro5 ro5 ADJ dti-1409 169 2 is be AUX dti-1409 169 3 more more ADV dti-1409 169 4 like like ADP dti-1409 169 5 a a DET dti-1409 169 6 guidance guidance NOUN dti-1409 169 7 than than ADP dti-1409 169 8 an an DET dti-1409 169 9 absolute absolute ADJ dti-1409 169 10 rule rule NOUN dti-1409 169 11 ; ; PUNCT dti-1409 169 12 therefore therefore ADV dti-1409 169 13 , , PUNCT dti-1409 169 14 if if SCONJ dti-1409 169 15 a a DET dti-1409 169 16 compound compound NOUN dti-1409 169 17 violates violate VERB dti-1409 169 18 one one NUM dti-1409 169 19 out out ADP dti-1409 169 20 of of ADP dti-1409 169 21 five five NUM dti-1409 169 22 rules rule NOUN dti-1409 169 23 , , PUNCT dti-1409 169 24 the the DET dti-1409 169 25 compound compound NOUN dti-1409 169 26 is be AUX dti-1409 169 27 still still ADV dti-1409 169 28 probably probably ADV dti-1409 169 29 orally orally ADV dti-1409 169 30 bioavailable bioavailable ADJ dti-1409 169 31 and and CCONJ dti-1409 169 32 can can AUX dti-1409 169 33 be be AUX dti-1409 169 34 absorbed absorb VERB dti-1409 169 35 by by ADP dti-1409 169 36 the the DET dti-1409 169 37 body body NOUN dti-1409 169 38 . . PUNCT dti-1409 169 39     SPACE dti-1409 170 1 hence hence ADV dti-1409 170 2 , , PUNCT dti-1409 170 3 there there PRON dti-1409 170 4 is be VERB dti-1409 170 5 a a DET dti-1409 170 6 possibility possibility NOUN dti-1409 170 7 that that SCONJ dti-1409 170 8 all all DET dti-1409 170 9 ligands ligand NOUN dti-1409 170 10 , , PUNCT dti-1409 170 11 except except SCONJ dti-1409 170 12 72400218 72400218 NUM dti-1409 170 13 and and CCONJ dti-1409 170 14 8900340 8900340 NUM dti-1409 170 15 , , PUNCT dti-1409 170 16 can can AUX dti-1409 170 17 still still ADV dti-1409 170 18 be be AUX dti-1409 170 19 easily easily ADV dti-1409 170 20 absorbed absorb VERB dti-1409 170 21 by by ADP dti-1409 170 22 the the DET dti-1409 170 23     SPACE dti-1409 170 24 body body NOUN dti-1409 170 25 . . PUNCT dti-1409 171 1 among among ADP dti-1409 171 2 the the DET dti-1409 171 3 standards standard NOUN dti-1409 171 4 , , PUNCT dti-1409 171 5 only only ADV dti-1409 171 6 β β X dti-1409 171 7 - - PUNCT dti-1409 171 8 og og ADJ dti-1409 171 9 and and CCONJ dti-1409 171 10 r2 r2 PROPN dti-1409 171 11 follow follow VERB dti-1409 171 12 ro5 ro5 PROPN dti-1409 171 13 , , PUNCT dti-1409 171 14 while while SCONJ dti-1409 171 15 ligand ligand NOUN dti-1409 171 16 r1 r1 PROPN dti-1409 171 17 has have VERB dti-1409 171 18 the the DET dti-1409 171 19 same same ADJ dti-1409 171 20 number number NOUN dti-1409 171 21 of of ADP dti-1409 171 22 violation violation NOUN dti-1409 171 23 as as ADP dti-1409 171 24 its its PRON dti-1409 171 25 analog analog NOUN dti-1409 171 26 , , PUNCT dti-1409 171 27 26124033 26124033 NUM dti-1409 171 28 . . PUNCT dti-1409 172 1 utilizing utilize VERB dti-1409 172 2 β β NOUN dti-1409 172 3 - - NOUN dti-1409 172 4 og og PROPN dti-1409 172 5 as as ADP dti-1409 172 6 standard standard PROPN dti-1409 172 7 did do AUX dti-1409 172 8 not not PART dti-1409 172 9 imply imply VERB dti-1409 172 10 that that SCONJ dti-1409 172 11 it it PRON dti-1409 172 12 is be AUX dti-1409 172 13 a a DET dti-1409 172 14 drug drug NOUN dti-1409 172 15 candidate candidate NOUN dti-1409 172 16 . . PUNCT dti-1409 173 1 we we PRON dti-1409 173 2 examine examine VERB dti-1409 173 3 the the DET dti-1409 173 4 binding bind VERB dti-1409 173 5 properties property NOUN dti-1409 173 6 of of ADP dti-1409 173 7 β β NOUN dti-1409 173 8 - - NOUN dti-1409 173 9 og og PROPN dti-1409 173 10 in in ADP dti-1409 173 11 order order NOUN dti-1409 173 12 to to PART dti-1409 173 13 comprehend comprehend VERB dti-1409 173 14 the the DET dti-1409 173 15 reactivity reactivity NOUN dti-1409 173 16 of of ADP dti-1409 173 17 the the DET dti-1409 173 18 other other ADJ dti-1409 173 19 compounds compound NOUN dti-1409 173 20 . . PUNCT dti-1409 174 1 a5 a5 NOUN dti-1409 174 2 from from ADP dti-1409 174 3 kampmann kampmann PROPN dti-1409 174 4 et et PROPN dti-1409 174 5 al al PROPN dti-1409 174 6 ’s ’s PART dti-1409 174 7 research23 research23 NOUN dti-1409 174 8 also also ADV dti-1409 174 9 violates violate VERB dti-1409 174 10 one one NUM dti-1409 174 11 rule rule NOUN dti-1409 174 12 of of ADP dti-1409 174 13 ro5 ro5 NOUN dti-1409 174 14 , , PUNCT dti-1409 174 15 while while SCONJ dti-1409 174 16 nitd448 nitd448 PROPN dti-1409 174 17 violates violate VERB dti-1409 174 18 two two NUM dti-1409 174 19 rules rule NOUN dti-1409 174 20 due due ADP dti-1409 174 21 to to ADP dti-1409 174 22 its its PRON dti-1409 174 23 high high ADJ dti-1409 174 24 molecular molecular ADJ dti-1409 174 25 weight weight NOUN dti-1409 174 26 and and CCONJ dti-1409 174 27 log log VERB dti-1409 174 28 p. p. PROPN dti-1409 174 29 log log NOUN dti-1409 174 30 p p NOUN dti-1409 174 31 represents represent VERB dti-1409 174 32 hydrophilic hydrophilic ADJ dti-1409 174 33 character character NOUN dti-1409 174 34 of of ADP dti-1409 174 35 a a DET dti-1409 174 36 compound compound NOUN dti-1409 174 37 . . PUNCT dti-1409 175 1 the the DET dti-1409 175 2 presence presence NOUN dti-1409 175 3 of of ADP dti-1409 175 4 a a DET dti-1409 175 5 large large ADJ dti-1409 175 6 number number NOUN dti-1409 175 7 of of ADP dti-1409 175 8 hydrogen hydrogen NOUN dti-1409 175 9 bond bond NOUN dti-1409 175 10 donor donor NOUN dti-1409 175 11 group group NOUN dti-1409 175 12 tends tend VERB dti-1409 175 13 to to PART dti-1409 175 14 disrupt disrupt VERB dti-1409 175 15 the the DET dti-1409 175 16 compound compound NOUN dti-1409 175 17 ’s ’s PART dti-1409 175 18 permeability permeability NOUN dti-1409 175 19 across across ADP dti-1409 175 20 lipid lipid ADJ dti-1409 175 21 bilayer bilayer NOUN dti-1409 175 22 of of ADP dti-1409 175 23 membrane membrane NOUN dti-1409 175 24 . . PUNCT dti-1409 176 1 this this PRON dti-1409 176 2 can can AUX dti-1409 176 3 be be AUX dti-1409 176 4 measured measure VERB dti-1409 176 5 indirectly indirectly ADV dti-1409 176 6 by by ADP dti-1409 176 7 the the DET dti-1409 176 8 value value NOUN dti-1409 176 9 of of ADP dti-1409 176 10 partition partition NOUN dti-1409 176 11 coefficient coefficient NOUN dti-1409 176 12 between between ADP dti-1409 176 13 octanol octanol NOUN dti-1409 176 14 and and CCONJ dti-1409 176 15 water water NOUN dti-1409 176 16 ( ( PUNCT dti-1409 176 17 log log VERB dti-1409 176 18 p p X dti-1409 176 19 ) ) PUNCT dti-1409 176 20 , , PUNCT dti-1409 176 21 since since SCONJ dti-1409 176 22 water water NOUN dti-1409 176 23 is be AUX dti-1409 176 24 a a DET dti-1409 176 25 highly highly ADV dti-1409 176 26 hydrogen hydrogen NOUN dti-1409 176 27 bonding bond VERB dti-1409 176 28 solvent solvent NOUN dti-1409 176 29 and and CCONJ dti-1409 176 30 octanol octanol NOUN dti-1409 176 31 acts act NOUN dti-1409 176 32 as as ADP dti-1409 176 33 a a DET dti-1409 176 34 nonhydrogen nonhydrogen ADJ dti-1409 176 35 bond bond NOUN dti-1409 176 36 accepting accept VERB dti-1409 176 37 solvent solvent NOUN dti-1409 176 38 . . PUNCT dti-1409 177 1 the the DET dti-1409 177 2 ro5 ro5 NOUN dti-1409 177 3 restricts restrict VERB dti-1409 177 4 that that SCONJ dti-1409 177 5 the the DET dti-1409 177 6 log log NOUN dti-1409 177 7 p p NOUN dti-1409 177 8 value value NOUN dti-1409 177 9 of of ADP dti-1409 177 10 a a DET dti-1409 177 11 compound compound NOUN dti-1409 177 12 should should AUX dti-1409 177 13 be be AUX dti-1409 177 14 , , PUNCT dti-1409 177 15 5 5 NUM dti-1409 177 16 , , PUNCT dti-1409 177 17 in in ADP dti-1409 177 18 order order NOUN dti-1409 177 19 to to PART dti-1409 177 20 ensure ensure VERB dti-1409 177 21 its its PRON dti-1409 177 22 absorption absorption NOUN dti-1409 177 23 and and CCONJ dti-1409 177 24 permeation permeation NOUN dti-1409 177 25 by by ADP dti-1409 177 26 the the DET dti-1409 177 27 body body NOUN dti-1409 177 28 . . PUNCT dti-1409 178 1 besides besides SCONJ dti-1409 178 2 the the DET dti-1409 178 3 analysis analysis NOUN dti-1409 178 4 of of ADP dti-1409 178 5 ligand ligand NOUN dti-1409 178 6 ’s ’s PART dti-1409 178 7 conformity conformity NOUN dti-1409 178 8 with with ADP dti-1409 178 9 the the DET dti-1409 178 10 lipinski lipinski PROPN dti-1409 178 11 ’s ’s PART dti-1409 178 12 ro5 ro5 PROPN dti-1409 178 13 , , PUNCT dti-1409 178 14 the the DET dti-1409 178 15 drug drug NOUN dti-1409 178 16 likeness likeness NOUN dti-1409 178 17 and and CCONJ dti-1409 178 18 drug drug NOUN dti-1409 178 19 score score NOUN dti-1409 178 20 of of ADP dti-1409 178 21 ligands ligand NOUN dti-1409 178 22 and and CCONJ dti-1409 178 23 standards standard NOUN dti-1409 178 24 were be AUX dti-1409 178 25 also also ADV dti-1409 178 26 calculated calculate VERB dti-1409 178 27 using use VERB dti-1409 178 28 osiris osiris PROPN dti-1409 178 29 property property NOUN dti-1409 178 30 explorer explorer NOUN dti-1409 178 31 . . PUNCT dti-1409 179 1 these these DET dti-1409 179 2 calculations calculation NOUN dti-1409 179 3 are be AUX dti-1409 179 4 based base VERB dti-1409 179 5 on on ADP dti-1409 179 6 several several ADJ dti-1409 179 7 properties property NOUN dti-1409 179 8 of of ADP dti-1409 179 9 the the DET dti-1409 179 10 compound compound NOUN dti-1409 179 11 , , PUNCT dti-1409 179 12 including include VERB dti-1409 179 13 mutagenicity mutagenicity NOUN dti-1409 179 14 , , PUNCT dti-1409 179 15 tumorigenicity tumorigenicity NOUN dti-1409 179 16 , , PUNCT dti-1409 179 17 irritant irritant ADJ dti-1409 179 18 , , PUNCT dti-1409 179 19 reproductive reproductive ADJ dti-1409 179 20 effects effect NOUN dti-1409 179 21 , , PUNCT dti-1409 179 22 log log VERB dti-1409 179 23 p p NOUN dti-1409 179 24 , , PUNCT dti-1409 179 25 and and CCONJ dti-1409 179 26 solubility solubility NOUN dti-1409 179 27 of of ADP dti-1409 179 28 the the DET dti-1409 179 29 compound compound NOUN dti-1409 179 30 . . PUNCT dti-1409 180 1 there there PRON dti-1409 180 2 are be VERB dti-1409 180 3 five five NUM dti-1409 180 4 ligands ligand NOUN dti-1409 180 5 that that PRON dti-1409 180 6 had have VERB dti-1409 180 7 no no DET dti-1409 180 8 mutagenicity mutagenicity NOUN dti-1409 180 9 , , PUNCT dti-1409 180 10 tumorigenicity tumorigenicity NOUN dti-1409 180 11 , , PUNCT dti-1409 180 12 irritant irritant VERB dti-1409 180 13 , , PUNCT dti-1409 180 14 and and CCONJ dti-1409 180 15 reproductive reproductive ADJ dti-1409 180 16 effects effect NOUN dti-1409 180 17 on on ADP dti-1409 180 18 health health NOUN dti-1409 180 19 ( ( PUNCT dti-1409 180 20 26124033 26124033 NUM dti-1409 180 21 , , PUNCT dti-1409 180 22 72400218 72400218 NUM dti-1409 180 23 , , PUNCT dti-1409 180 24 1004361 1004361 NUM dti-1409 180 25 , , PUNCT dti-1409 180 26 20610844 20610844 NUM dti-1409 180 27 , , PUNCT dti-1409 180 28 and and CCONJ dti-1409 180 29 26124224 26124224 NUM dti-1409 180 30 ) ) PUNCT dti-1409 180 31 , , PUNCT dti-1409 180 32 and and CCONJ dti-1409 180 33 therefore therefore ADV dti-1409 180 34 , , PUNCT dti-1409 180 35 they they PRON dti-1409 180 36 generated generate VERB dti-1409 180 37 high high ADJ dti-1409 180 38 drug drug NOUN dti-1409 180 39 score score NOUN dti-1409 180 40 . . PUNCT dti-1409 181 1 among among ADP dti-1409 181 2 all all PRON dti-1409 181 3 , , PUNCT dti-1409 181 4 β β X dti-1409 181 5 - - PUNCT dti-1409 181 6 og og PROPN dti-1409 181 7 generated generate VERB dti-1409 181 8 the the DET dti-1409 181 9 highest high ADJ dti-1409 181 10 score score NOUN dti-1409 181 11 ( ( PUNCT dti-1409 181 12 0.47 0.47 NUM dti-1409 181 13 ) ) PUNCT dti-1409 181 14 , , PUNCT dti-1409 181 15 which which PRON dti-1409 181 16 indicates indicate VERB dti-1409 181 17 its its PRON dti-1409 181 18 highly highly ADV dti-1409 181 19 drug drug NOUN dti-1409 181 20 - - PUNCT dti-1409 181 21 conform conform NOUN dti-1409 181 22 behavior behavior NOUN dti-1409 181 23 . . PUNCT dti-1409 182 1 r1 r1 PROPN dti-1409 182 2 also also ADV dti-1409 182 3 produced produce VERB dti-1409 182 4 high high ADJ dti-1409 182 5 drug drug NOUN dti-1409 182 6 score score NOUN dti-1409 182 7 , , PUNCT dti-1409 182 8 which which PRON dti-1409 182 9 is be AUX dti-1409 182 10 higher high ADJ dti-1409 182 11 than than ADP dti-1409 182 12 its its PRON dti-1409 182 13 analog analog NOUN dti-1409 182 14 26124033 26124033 NUM dti-1409 182 15 . . PUNCT dti-1409 183 1 however however ADV dti-1409 183 2 , , PUNCT dti-1409 183 3 a5 a5 PROPN dti-1409 183 4 failed fail VERB dti-1409 183 5 to to PART dti-1409 183 6 show show VERB dti-1409 183 7 harmful harmful ADJ dti-1409 183 8 effect effect NOUN dti-1409 183 9 on on ADP dti-1409 183 10 health health NOUN dti-1409 183 11 as as SCONJ dti-1409 183 12 it it PRON dti-1409 183 13 is be AUX dti-1409 183 14 tumorigenic tumorigenic ADJ dti-1409 183 15 according accord VERB dti-1409 183 16 to to ADP dti-1409 183 17 osiris osiris PROPN dti-1409 183 18 property property NOUN dti-1409 183 19 explorer explorer NOUN dti-1409 183 20 ’s ’s PART dti-1409 183 21 prediction prediction NOUN dti-1409 183 22 ( ( PUNCT dti-1409 183 23 table table NOUN dti-1409 183 24 3 3 NUM dti-1409 183 25 ) ) PUNCT dti-1409 183 26 . . PUNCT dti-1409 184 1 oral oral ADJ dti-1409 184 2 bioavailability bioavailability NOUN dti-1409 184 3 of of ADP dti-1409 184 4 a a DET dti-1409 184 5 compound compound NOUN dti-1409 184 6 can can AUX dti-1409 184 7 also also ADV dti-1409 184 8 be be AUX dti-1409 184 9 predicted predict VERB dti-1409 184 10 by by ADP dti-1409 184 11 considering consider VERB dti-1409 184 12 veber veber PROPN dti-1409 184 13 ’s ’s PART dti-1409 184 14 rule rule NOUN dti-1409 184 15 . . PUNCT dti-1409 185 1 veber veber PROPN dti-1409 185 2 observed observe VERB dti-1409 185 3 that that SCONJ dti-1409 185 4 the the DET dti-1409 185 5 compounds compound NOUN dti-1409 185 6 that that PRON dti-1409 185 7 meet meet VERB dti-1409 185 8 only only ADV dti-1409 185 9 two two NUM dti-1409 185 10 criteria criterion NOUN dti-1409 185 11 of of ADP dti-1409 185 12 ro5 ro5 NOUN dti-1409 185 13 ( ( PUNCT dti-1409 185 14 that that PRON dti-1409 185 15 is is ADV dti-1409 185 16 , , PUNCT dti-1409 185 17 having have VERB dti-1409 185 18 less less ADJ dti-1409 185 19 than than ADP dti-1409 185 20 10 10 NUM dti-1409 185 21 rotatable rotatable ADJ dti-1409 185 22 bonds bond NOUN dti-1409 185 23 and and CCONJ dti-1409 185 24 are be AUX dti-1409 185 25 less less ADJ dti-1409 185 26 than than ADP dti-1409 185 27 or or CCONJ dti-1409 185 28 equal equal ADJ dti-1409 185 29 to to ADP dti-1409 185 30 140 140 NUM dti-1409 185 31     SPACE dti-1409 185 32 å2 å2 NOUN dti-1409 185 33 ) ) PUNCT dti-1409 185 34 will will AUX dti-1409 185 35 likely likely ADV dti-1409 185 36 have have VERB dti-1409 185 37 good good ADJ dti-1409 185 38 oral oral ADJ dti-1409 185 39 bioavailability bioavailability NOUN dti-1409 185 40 in in ADP dti-1409 185 41 rats.35 rats.35 NOUN dti-1409 185 42 the the DET dti-1409 185 43 result result NOUN dti-1409 185 44 of of ADP dti-1409 185 45 oral oral ADJ dti-1409 185 46 bioavailability bioavailability NOUN dti-1409 185 47 calculation calculation NOUN dti-1409 185 48 according accord VERB dti-1409 185 49 to to ADP dti-1409 185 50 veber veber PROPN dti-1409 185 51 ’s ’s PART dti-1409 185 52 rule rule NOUN dti-1409 185 53 is be AUX dti-1409 185 54 displayed display VERB dti-1409 185 55 in in ADP dti-1409 185 56 table table NOUN dti-1409 185 57 4 4 NUM dti-1409 185 58 . . PUNCT dti-1409 186 1 it it PRON dti-1409 186 2 showed show VERB dti-1409 186 3 that that SCONJ dti-1409 186 4 all all DET dti-1409 186 5 tested test VERB dti-1409 186 6 compounds compound NOUN dti-1409 186 7 possess possess VERB dti-1409 186 8 good good ADJ dti-1409 186 9 oral oral ADJ dti-1409 186 10 bioavailability bioavailability NOUN dti-1409 186 11 , , PUNCT dti-1409 186 12 except except SCONJ dti-1409 186 13 ligand ligand NOUN dti-1409 186 14 72400218 72400218 NUM dti-1409 186 15 as as SCONJ dti-1409 186 16 it it PRON dti-1409 186 17 breaks break VERB dti-1409 186 18 two two NUM dti-1409 186 19 rules rule NOUN dti-1409 186 20 of of ADP dti-1409 186 21 veber veber NOUN dti-1409 186 22 . . PUNCT dti-1409 187 1 the the DET dti-1409 187 2 last last ADJ dti-1409 187 3 pharmacological pharmacological ADJ dti-1409 187 4 prediction prediction NOUN dti-1409 187 5 of of ADP dti-1409 187 6 the the DET dti-1409 187 7 compounds compound NOUN dti-1409 187 8 was be AUX dti-1409 187 9 toxicity toxicity NOUN dti-1409 187 10 prediction prediction NOUN dti-1409 187 11 using use VERB dti-1409 187 12 toxtree toxtree NOUN dti-1409 187 13 according accord VERB dti-1409 187 14 to to ADP dti-1409 187 15 benigni benigni PROPN dti-1409 187 16 – – PUNCT dti-1409 187 17 bossa bossa NOUN dti-1409 187 18 rule rule NOUN dti-1409 187 19 . . PUNCT dti-1409 188 1 this this DET dti-1409 188 2 rule rule NOUN dti-1409 188 3 suggests suggest VERB dti-1409 188 4 several several ADJ dti-1409 188 5 mutagenic mutagenic ADJ dti-1409 188 6 and and CCONJ dti-1409 188 7 or or CCONJ dti-1409 188 8 carcinogenic carcinogenic ADJ dti-1409 188 9 functional functional ADJ dti-1409 188 10 groups group NOUN dti-1409 188 11 , , PUNCT dti-1409 188 12 such such ADJ dti-1409 188 13 as as ADP dti-1409 188 14 acyl acyl ADJ dti-1409 188 15 halide halide NOUN dti-1409 188 16 , , PUNCT dti-1409 188 17 benzyl benzyl NOUN dti-1409 188 18 ester ester NOUN dti-1409 188 19 , , PUNCT dti-1409 188 20 epoxide epoxide NOUN dti-1409 188 21 , , PUNCT dti-1409 188 22 aliphatic aliphatic ADJ dti-1409 188 23 halogen halogen NOUN dti-1409 188 24 , , PUNCT dti-1409 188 25 alkyl alkyl ADJ dti-1409 188 26 nitrite nitrite NOUN dti-1409 188 27 , , PUNCT dti-1409 188 28 quinone quinone NOUN dti-1409 188 29 , , PUNCT dti-1409 188 30 hydrazine hydrazine NOUN dti-1409 188 31 , , PUNCT dti-1409 188 32 polycyclic polycyclic ADJ dti-1409 188 33 aromatic aromatic ADJ dti-1409 188 34 hydrocarbon hydrocarbon NOUN dti-1409 188 35 , , PUNCT dti-1409 188 36 thiocarbamate thiocarbamate NOUN dti-1409 188 37 , , PUNCT dti-1409 188 38 aromatic aromatic ADJ dti-1409 188 39 amine amine NOUN dti-1409 188 40 , , PUNCT dti-1409 188 41 and and CCONJ dti-1409 188 42 hydroxylamine.36 hydroxylamine.36 VERB dti-1409 188 43 according accord VERB dti-1409 188 44 to to ADP dti-1409 188 45 this this DET dti-1409 188 46 rule rule NOUN dti-1409 188 47 , , PUNCT dti-1409 188 48 only only ADV dti-1409 188 49 four four NUM dti-1409 188 50 ligands ligand NOUN dti-1409 188 51 and and CCONJ dti-1409 188 52 two two NUM dti-1409 188 53 standards standard NOUN dti-1409 188 54 had have VERB dti-1409 188 55 no no DET dti-1409 188 56 carcinogenic carcinogenic ADJ dti-1409 188 57 and and CCONJ dti-1409 188 58 mutagenic mutagenic ADJ dti-1409 188 59 effects effect NOUN dti-1409 188 60 on on ADP dti-1409 188 61 health health NOUN dti-1409 188 62 . . PUNCT dti-1409 189 1 they they PRON dti-1409 189 2 are be AUX dti-1409 189 3 26124033 26124033 NUM dti-1409 189 4 , , PUNCT dti-1409 189 5 72400218 72400218 NUM dti-1409 189 6 , , PUNCT dti-1409 189 7 8900340 8900340 NUM dti-1409 189 8 , , PUNCT dti-1409 189 9 26124083 26124083 NUM dti-1409 189 10 , , PUNCT dti-1409 189 11 β β NOUN dti-1409 189 12 - - PUNCT dti-1409 189 13 og og X dti-1409 189 14 , , PUNCT dti-1409 189 15 and and CCONJ dti-1409 189 16 nitd448 nitd448 X dti-1409 189 17 ( ( PUNCT dti-1409 189 18 table table NOUN dti-1409 189 19 5 5 NUM dti-1409 189 20 ) ) PUNCT dti-1409 189 21 . . PUNCT dti-1409 190 1 the the DET dti-1409 190 2 summary summary NOUN dti-1409 190 3 of of ADP dti-1409 190 4 all all DET dti-1409 190 5 pharmacological pharmacological ADJ dti-1409 190 6 prediction prediction NOUN dti-1409 190 7 revealed reveal VERB dti-1409 190 8 26124033 26124033 NUM dti-1409 190 9 as as ADP dti-1409 190 10 the the DET dti-1409 190 11 best good ADJ dti-1409 190 12 ligand ligand NOUN dti-1409 190 13 , , PUNCT dti-1409 190 14 which which PRON dti-1409 190 15 can can AUX dti-1409 190 16 be be AUX dti-1409 190 17 further far ADV dti-1409 190 18 processed process VERB dti-1409 190 19 for for ADP dti-1409 190 20 molecular molecular ADJ dti-1409 190 21 dynamics dynamic NOUN dti-1409 190 22 simulation simulation NOUN dti-1409 190 23 . . PUNCT dti-1409 191 1 molecular molecular ADJ dti-1409 191 2 dynamics dynamic NOUN dti-1409 191 3 analysis analysis NOUN dti-1409 191 4 . . PUNCT dti-1409 192 1 the the DET dti-1409 192 2 best good ADJ dti-1409 192 3 ligand ligand NOUN dti-1409 192 4 ( ( PUNCT dti-1409 192 5 26124033 26124033 NUM dti-1409 192 6 ) ) PUNCT dti-1409 192 7 obtained obtain VERB dti-1409 192 8 from from ADP dti-1409 192 9 molecular molecular ADJ dti-1409 192 10 docking docking NOUN dti-1409 192 11 was be AUX dti-1409 192 12 analyzed analyze VERB dti-1409 192 13 based base VERB dti-1409 192 14 on on ADP dti-1409 192 15 its its PRON dti-1409 192 16 molecular molecular ADJ dti-1409 192 17 dynamics dynamic NOUN dti-1409 192 18 simulation simulation NOUN dti-1409 192 19 . . PUNCT dti-1409 193 1 this this DET dti-1409 193 2 simulation simulation NOUN dti-1409 193 3 is be AUX dti-1409 193 4 performed perform VERB dti-1409 193 5 at at ADP dti-1409 193 6 temperature temperature NOUN dti-1409 193 7 310 310 NUM dti-1409 193 8     SPACE dti-1409 193 9 k k PROPN dti-1409 193 10 and and CCONJ dti-1409 193 11 312 312 NUM dti-1409 193 12     SPACE dti-1409 193 13 k. k. NOUN dti-1409 194 1 the the DET dti-1409 194 2 conformations conformation NOUN dti-1409 194 3 of of ADP dti-1409 194 4 the the DET dti-1409 194 5 complex complex NOUN dti-1409 194 6 between between ADP dti-1409 194 7 the the DET dti-1409 194 8 target target NOUN dti-1409 194 9 protein protein NOUN dti-1409 194 10 ( ( PUNCT dti-1409 194 11 1oan 1oan NOUN dti-1409 194 12 ) ) PUNCT dti-1409 194 13 and and CCONJ dti-1409 194 14 the the DET dti-1409 194 15 ligand ligand NOUN dti-1409 194 16 ( ( PUNCT dti-1409 194 17 26124033 26124033 NUM dti-1409 194 18 ) ) PUNCT dti-1409 194 19 during during ADP dti-1409 194 20 molecular molecular ADJ dti-1409 194 21 dynamics dynamic NOUN dti-1409 194 22 simulation simulation NOUN dti-1409 194 23 are be AUX dti-1409 194 24 captured capture VERB dti-1409 194 25 in in ADP dti-1409 194 26 figures figure NOUN dti-1409 194 27 5–8 5–8 NUM dti-1409 194 28 . . PUNCT dti-1409 195 1 the the DET dti-1409 195 2 temperature temperature NOUN dti-1409 195 3 of of ADP dti-1409 195 4 310 310 NUM dti-1409 195 5     SPACE dti-1409 195 6 k k PROPN dti-1409 195 7 was be AUX dti-1409 195 8 selected select VERB dti-1409 195 9 http://www.la-press.com http://www.la-press.com X dti-1409 195 10 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 AUX dti-1409 195 11 tambunan tambunan PROPN dti-1409 195 12 et et NOUN dti-1409 195 13 al al PROPN dti-1409 195 14 40 40 NUM dti-1409 195 15 drug drug NOUN dti-1409 195 16 target target NOUN dti-1409 195 17 insights insight NOUN dti-1409 195 18 2015:9 2015:9 NUM dti-1409 195 19 figure figure NOUN dti-1409 195 20 3 3 NUM dti-1409 195 21 . . PUNCT dti-1409 196 1 the the DET dti-1409 196 2 interaction interaction NOUN dti-1409 196 3 scheme scheme NOUN dti-1409 196 4 between between ADP dti-1409 196 5 β β NOUN dti-1409 196 6 - - ADJ dti-1409 196 7 og og ADJ dti-1409 196 8 pocket pocket NOUN dti-1409 196 9 and and CCONJ dti-1409 196 10 ( ( PUNCT dti-1409 196 11 a a X dti-1409 196 12 ) ) PUNCT dti-1409 196 13 26124033 26124033 NUM dti-1409 196 14 and and CCONJ dti-1409 196 15 ( ( PUNCT dti-1409 196 16 b b NOUN dti-1409 196 17 ) ) PUNCT dti-1409 196 18 r1 r1 PROPN dti-1409 196 19 . . PUNCT dti-1409 197 1 http://www.la-press.com http://www.la-press.com X dti-1409 198 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 AUX dti-1409 198 2 screening screen VERB dti-1409 198 3 analogs analog NOUN dti-1409 198 4 of of ADP dti-1409 198 5 β β X dti-1409 198 6 - - ADJ dti-1409 198 7 og og ADJ dti-1409 198 8 pocket pocket NOUN dti-1409 198 9 binder binder NOUN dti-1409 198 10 41drug 41drug NOUN dti-1409 198 11 target target NOUN dti-1409 198 12 insights insight NOUN dti-1409 198 13 2015:9 2015:9 DET dti-1409 198 14 table table NOUN dti-1409 198 15 2 2 NUM dti-1409 198 16 . . PUNCT dti-1409 198 17 calculated calculate VERB dti-1409 198 18 pharmacological pharmacological ADJ dti-1409 198 19 characteristics characteristic NOUN dti-1409 198 20 for for ADP dti-1409 198 21 ligands ligand NOUN dti-1409 198 22 and and CCONJ dti-1409 198 23 standards standard NOUN dti-1409 198 24 based base VERB dti-1409 198 25 on on ADP dti-1409 198 26 lipinski lipinski PROPN dti-1409 198 27 ro5 ro5 PROPN dti-1409 198 28 . . PUNCT dti-1409 199 1 no no INTJ dti-1409 199 2 . . PUNCT dti-1409 200 1 ligand ligand PROPN dti-1409 200 2 molecular molecular ADJ dti-1409 200 3 descriptor descriptor NOUN dti-1409 200 4 mw mw X dti-1409 200 5 log log PROPN dti-1409 200 6 p p PROPN dti-1409 200 7 n n NUM dti-1409 200 8 h h NOUN dti-1409 200 9 bond bond NOUN dti-1409 200 10 donor donor NOUN dti-1409 200 11 n n PRON dti-1409 200 12 h h NOUN dti-1409 200 13 bond bond NOUN dti-1409 200 14 acceptor acceptor NOUN dti-1409 200 15 solubility solubility NOUN dti-1409 200 16 ( ( PUNCT dti-1409 200 17 mg mg PROPN dti-1409 200 18 / / SYM dti-1409 200 19 l l NOUN dti-1409 200 20 ) ) PUNCT dti-1409 200 21 lipinski lipinski PROPN dti-1409 200 22 violation violation NOUN dti-1409 200 23 1 1 NUM dti-1409 200 24 26124033 26124033 NUM dti-1409 200 25 463.31 463.31 NUM dti-1409 200 26 5.48 5.48 NUM dti-1409 200 27 1 1 NUM dti-1409 200 28 6 6 NUM dti-1409 200 29 360.53 360.53 NUM dti-1409 200 30 1 1 NUM dti-1409 200 31 2 2 NUM dti-1409 200 32 8900380 8900380 NUM dti-1409 200 33 499.99 499.99 NUM dti-1409 200 34 5.80 5.80 NUM dti-1409 200 35 1 1 NUM dti-1409 200 36 7 7 NUM dti-1409 200 37 357.80 357.80 NUM dti-1409 200 38 1 1 NUM dti-1409 200 39 3 3 NUM dti-1409 200 40 72400218 72400218 NUM dti-1409 200 41 616.65 616.65 NUM dti-1409 200 42 -1.69 -1.69 NUM dti-1409 200 43 10 10 NUM dti-1409 200 44 16 16 NUM dti-1409 200 45 189459.05 189459.05 NUM dti-1409 200 46 3 3 NUM dti-1409 200 47 4 4 NUM dti-1409 200 48 1004361 1004361 NUM dti-1409 200 49 456.92 456.92 NUM dti-1409 200 50 6.00 6.00 NUM dti-1409 200 51 1 1 NUM dti-1409 200 52 6 6 NUM dti-1409 200 53 360.88 360.88 NUM dti-1409 200 54 1 1 NUM dti-1409 200 55 5 5 NUM dti-1409 200 56 14272771 14272771 NUM dti-1409 200 57 470.95 470.95 NUM dti-1409 200 58 6.52 6.52 NUM dti-1409 200 59 1 1 NUM dti-1409 200 60 6 6 NUM dti-1409 200 61 290.29 290.29 NUM dti-1409 200 62 1 1 NUM dti-1409 200 63 6 6 NUM dti-1409 200 64 8900340 8900340 NUM dti-1409 200 65 505.39 505.39 NUM dti-1409 200 66 7.18 7.18 NUM dti-1409 200 67 1 1 NUM dti-1409 200 68 6 6 NUM dti-1409 200 69 169.19 169.19 NUM dti-1409 200 70 2 2 NUM dti-1409 200 71 7 7 NUM dti-1409 200 72 20610844 20610844 NUM dti-1409 200 73 493.34 493.34 NUM dti-1409 200 74 5.69 5.69 NUM dti-1409 200 75 1 1 NUM dti-1409 200 76 7 7 NUM dti-1409 200 77 355.54 355.54 NUM dti-1409 200 78 1 1 NUM dti-1409 200 79 8 8 NUM dti-1409 200 80 26124083 26124083 NUM dti-1409 200 81 493.34 493.34 NUM dti-1409 200 82 5.64 5.64 NUM dti-1409 200 83 1 1 NUM dti-1409 200 84 7 7 NUM dti-1409 200 85 379.80 379.80 NUM dti-1409 200 86 1 1 NUM dti-1409 200 87 9 9 NUM dti-1409 200 88 26124224 26124224 NUM dti-1409 200 89 442.9 442.9 NUM dti-1409 200 90 5.68 5.68 NUM dti-1409 200 91 1 1 NUM dti-1409 200 92 6 6 NUM dti-1409 200 93 471.76 471.76 NUM dti-1409 200 94 1 1 NUM dti-1409 200 95 10 10 NUM dti-1409 200 96 a5 a5 PROPN dti-1409 200 97 469.39 469.39 NUM dti-1409 200 98 6.4 6.4 NUM dti-1409 200 99 1 1 NUM dti-1409 200 100 5 5 NUM dti-1409 200 101 271.41 271.41 NUM dti-1409 200 102 1 1 NUM dti-1409 200 103 11 11 NUM dti-1409 200 104 bog bog NOUN dti-1409 200 105 292.37 292.37 NUM dti-1409 200 106 1.46 1.46 NUM dti-1409 200 107 4 4 NUM dti-1409 200 108 6 6 NUM dti-1409 200 109 42786.83 42786.83 NUM dti-1409 200 110 0 0 NUM dti-1409 200 111 12 12 NUM dti-1409 200 112 nitd448 nitd448 PROPN dti-1409 200 113 663.49 663.49 NUM dti-1409 200 114 7.44 7.44 NUM dti-1409 200 115 2 2 NUM dti-1409 200 116 6 6 NUM dti-1409 200 117 196.75 196.75 NUM dti-1409 200 118 2 2 NUM dti-1409 200 119 13 13 NUM dti-1409 200 120 r1 r1 NOUN dti-1409 200 121 414.84 414.84 NUM dti-1409 200 122 4.98 4.98 NUM dti-1409 200 123 1 1 NUM dti-1409 200 124 6 6 NUM dti-1409 200 125 792.01 792.01 NUM dti-1409 200 126 1 1 NUM dti-1409 200 127 14 14 NUM dti-1409 200 128 r2 r2 NOUN dti-1409 200 129 417.48 417.48 NUM dti-1409 200 130 3.83 3.83 NUM dti-1409 200 131 1 1 NUM dti-1409 200 132 6 6 NUM dti-1409 200 133 9050.96 9050.96 NUM dti-1409 200 134 0 0 NUM dti-1409 200 135 note note NOUN dti-1409 200 136 : : PUNCT dti-1409 200 137 the the DET dti-1409 200 138 compounds compound NOUN dti-1409 200 139 printed print VERB dti-1409 200 140 in in ADP dti-1409 200 141 bold bold ADJ dti-1409 200 142 are be AUX dti-1409 200 143 standards standard NOUN dti-1409 200 144 . . PUNCT dti-1409 201 1 figure figure VERB dti-1409 201 2 4 4 NUM dti-1409 201 3 . . PUNCT dti-1409 202 1 the the DET dti-1409 202 2 interaction interaction NOUN dti-1409 202 3 scheme scheme NOUN dti-1409 202 4 between between ADP dti-1409 202 5 β β NOUN dti-1409 202 6 - - ADJ dti-1409 202 7 og og ADJ dti-1409 202 8 pocket pocket NOUN dti-1409 202 9 and and CCONJ dti-1409 202 10 a5 a5 NOUN dti-1409 202 11 . . PUNCT dti-1409 203 1 as as ADP dti-1409 203 2 the the DET dti-1409 203 3 normal normal ADJ dti-1409 203 4 body body NOUN dti-1409 203 5 temperature temperature NOUN dti-1409 203 6 , , PUNCT dti-1409 203 7 while while SCONJ dti-1409 203 8 the the DET dti-1409 203 9 temperature temperature NOUN dti-1409 203 10 312 312 NUM dti-1409 203 11     SPACE dti-1409 203 12 k k PROPN dti-1409 203 13 represented represent VERB dti-1409 203 14 human human ADJ dti-1409 203 15 body body NOUN dti-1409 203 16 temperature temperature NOUN dti-1409 203 17 during during ADP dti-1409 203 18 fever fever NOUN dti-1409 203 19 . . PUNCT dti-1409 204 1 the the DET dti-1409 204 2 initialization initialization NOUN dti-1409 204 3 process process NOUN dti-1409 204 4 was be AUX dti-1409 204 5 conducted conduct VERB dti-1409 204 6 for for ADP dti-1409 204 7 200 200 NUM dti-1409 204 8 picoseconds picosecond NOUN dti-1409 204 9 , , PUNCT dti-1409 204 10 which which PRON dti-1409 204 11 was be AUX dti-1409 204 12 needed need VERB dti-1409 204 13 by by ADP dti-1409 204 14 the the DET dti-1409 204 15 protein protein NOUN dti-1409 204 16 – – PUNCT dti-1409 204 17 ligand ligand ADJ dti-1409 204 18 complex complex NOUN dti-1409 204 19 to to PART dti-1409 204 20 start start VERB dti-1409 204 21 interaction interaction NOUN dti-1409 204 22 with with ADP dti-1409 204 23 the the DET dti-1409 204 24 solvent solvent NOUN dti-1409 204 25 and and CCONJ dti-1409 204 26 adjust adjust VERB dti-1409 204 27 its its PRON dti-1409 204 28 conformation conformation NOUN dti-1409 204 29 . . PUNCT dti-1409 205 1 the the DET dti-1409 205 2 initialization initialization ADJ dti-1409 205 3 time time NOUN dti-1409 205 4 for for ADP dti-1409 205 5 this this DET dti-1409 205 6 complex complex NOUN dti-1409 205 7 was be AUX dti-1409 205 8 160 160 NUM dti-1409 205 9 picoseconds picosecond NOUN dti-1409 205 10 . . PUNCT dti-1409 206 1 during during ADP dti-1409 206 2 initialization initialization NOUN dti-1409 206 3 , , PUNCT dti-1409 206 4 the the DET dti-1409 206 5 ligand ligand NOUN dti-1409 206 6 formed form VERB dti-1409 206 7 hydrogen hydrogen NOUN dti-1409 206 8 bond bond NOUN dti-1409 206 9 with with ADP dti-1409 206 10 gln gln PROPN dti-1409 206 11 200 200 NUM dti-1409 206 12 and and CCONJ dti-1409 206 13 trp trp PROPN dti-1409 206 14 206 206 NUM dti-1409 206 15 of of ADP dti-1409 206 16 the the DET dti-1409 206 17 receptor receptor NOUN dti-1409 206 18 ( ( PUNCT dti-1409 206 19 figs fig NOUN dti-1409 206 20 . . X dti-1409 206 21 5 5 NUM dti-1409 206 22 and and CCONJ dti-1409 206 23 6 6 NUM dti-1409 206 24 ) ) PUNCT dti-1409 206 25 . . PUNCT dti-1409 207 1 the the DET dti-1409 207 2 equilibration equilibration NOUN dti-1409 207 3 step step NOUN dti-1409 207 4 involves involve VERB dti-1409 207 5 the the DET dti-1409 207 6 heating heating NOUN dti-1409 207 7 stage stage NOUN dti-1409 207 8 from from ADP dti-1409 207 9 300 300 NUM dti-1409 207 10     SPACE dti-1409 207 11 k k NOUN dti-1409 207 12 to to ADP dti-1409 207 13 310 310 NUM dti-1409 207 14     SPACE dti-1409 207 15 k k PROPN dti-1409 207 16 during during ADP dti-1409 207 17 10 10 NUM dti-1409 207 18 picoseconds picosecond NOUN dti-1409 207 19 . . PUNCT dti-1409 208 1 after after ADP dti-1409 208 2 heating heating NOUN dti-1409 208 3 , , PUNCT dti-1409 208 4 http://www.la-press.com http://www.la-press.com X dti-1409 208 5 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 PROPN dti-1409 208 6 tambunan tambunan PROPN dti-1409 208 7 et et NOUN dti-1409 208 8 al al PROPN dti-1409 208 9 42 42 NUM dti-1409 208 10 drug drug NOUN dti-1409 208 11 target target NOUN dti-1409 208 12 insights insight NOUN dti-1409 208 13 2015:9 2015:9 PRON dti-1409 208 14 table table NOUN dti-1409 208 15 4 4 NUM dti-1409 208 16 . . PUNCT dti-1409 208 17 prediction prediction NOUN dti-1409 208 18 of of ADP dti-1409 208 19 oral oral ADJ dti-1409 208 20 bioavailability bioavailability NOUN dti-1409 208 21 of of ADP dti-1409 208 22 the the DET dti-1409 208 23 compounds compound NOUN dti-1409 208 24 according accord VERB dti-1409 208 25 to to ADP dti-1409 208 26 veber veber PROPN dti-1409 208 27 ’s ’s PART dti-1409 208 28 rule rule NOUN dti-1409 208 29 . . PUNCT dti-1409 209 1 no no PRON dti-1409 209 2 . . PUNCT dti-1409 209 3 ligand ligand PROPN dti-1409 209 4 rotatable rotatable ADJ dti-1409 209 5 bond bond NOUN dti-1409 209 6 tpsa tpsa NOUN dti-1409 209 7 oral oral ADJ dti-1409 209 8 bioavailability bioavailability NOUN dti-1409 209 9 ( ( PUNCT dti-1409 209 10 veber veber NOUN dti-1409 209 11 ) ) PUNCT dti-1409 209 12 1 1 NUM dti-1409 209 13 26124033 26124033 NUM dti-1409 209 14 4 4 NUM dti-1409 209 15 72.95 72.95 NUM dti-1409 209 16 good good ADJ dti-1409 209 17 2 2 NUM dti-1409 209 18 8900380 8900380 NUM dti-1409 209 19 7 7 NUM dti-1409 209 20 76.19 76.19 NUM dti-1409 209 21 good good ADJ dti-1409 209 22 3 3 NUM dti-1409 209 23 72400218 72400218 NUM dti-1409 209 24 15 15 NUM dti-1409 209 25 257.68 257.68 NUM dti-1409 209 26 low low ADJ dti-1409 209 27 4 4 NUM dti-1409 209 28 1004361 1004361 NUM dti-1409 209 29 4 4 NUM dti-1409 209 30 72.95 72.95 NUM dti-1409 209 31 good good ADJ dti-1409 209 32 5 5 NUM dti-1409 209 33 14272771 14272771 NUM dti-1409 209 34 5 5 NUM dti-1409 209 35 72.95 72.95 NUM dti-1409 209 36 good good ADJ dti-1409 209 37 6 6 NUM dti-1409 209 38 8900340 8900340 NUM dti-1409 209 39 5 5 NUM dti-1409 209 40 72.95 72.95 NUM dti-1409 209 41 good good ADJ dti-1409 209 42 7 7 NUM dti-1409 209 43 20610844 20610844 NUM dti-1409 209 44 5 5 NUM dti-1409 209 45 82.18 82.18 NUM dti-1409 209 46 good good ADJ dti-1409 209 47 8 8 NUM dti-1409 209 48 26124083 26124083 NUM dti-1409 209 49 6 6 NUM dti-1409 209 50 82.18 82.18 NUM dti-1409 209 51 good good ADJ dti-1409 209 52 9 9 NUM dti-1409 209 53 26124224 26124224 NUM dti-1409 209 54 4 4 NUM dti-1409 209 55 72.95 72.95 NUM dti-1409 209 56 good good NOUN dti-1409 209 57 10 10 NUM dti-1409 209 58 a5 a5 PROPN dti-1409 209 59 6 6 NUM dti-1409 209 60 87.64 87.64 NUM dti-1409 209 61 good good ADJ dti-1409 209 62 11 11 NUM dti-1409 209 63 bog bog NOUN dti-1409 209 64 9 9 NUM dti-1409 209 65 99.38 99.38 NUM dti-1409 209 66 good good NOUN dti-1409 209 67 12 12 NUM dti-1409 209 68 nitd448 nitd448 PROPN dti-1409 209 69 12 12 NUM dti-1409 209 70 122.27 122.27 NUM dti-1409 209 71 good good ADJ dti-1409 209 72 13 13 NUM dti-1409 209 73 r1 r1 NOUN dti-1409 209 74 4 4 NUM dti-1409 209 75 72.95 72.95 NUM dti-1409 209 76 good good ADJ dti-1409 209 77 14 14 NUM dti-1409 209 78 r2 r2 NOUN dti-1409 209 79 6 6 NUM dti-1409 209 80 120.43 120.43 NUM dti-1409 209 81 good good ADJ dti-1409 209 82 note note NOUN dti-1409 209 83 : : PUNCT dti-1409 209 84 the the DET dti-1409 209 85 compounds compound NOUN dti-1409 209 86 printed print VERB dti-1409 209 87 in in ADP dti-1409 209 88 bold bold ADJ dti-1409 209 89 are be AUX dti-1409 209 90 standards standard NOUN dti-1409 209 91 . . PUNCT dti-1409 210 1 table table NOUN dti-1409 210 2 3 3 NUM dti-1409 210 3 . . PUNCT dti-1409 211 1 the the DET dti-1409 211 2 calculated calculated ADJ dti-1409 211 3 pharmacological pharmacological ADJ dti-1409 211 4 characteristics characteristic NOUN dti-1409 211 5 for for ADP dti-1409 211 6 ligands ligand NOUN dti-1409 211 7 and and CCONJ dti-1409 211 8 standards standard NOUN dti-1409 211 9 using use VERB dti-1409 211 10 osiris osiris PROPN dti-1409 211 11 property property NOUN dti-1409 211 12 explorer explorer NOUN dti-1409 211 13 . . PUNCT dti-1409 212 1 no no DET dti-1409 212 2 . . PUNCT dti-1409 212 3 ligand ligand ADJ dti-1409 212 4 pharmacological pharmacological NOUN dti-1409 212 5 prediction prediction NOUN dti-1409 212 6 pharmacological pharmacological NOUN dti-1409 212 7 character character NOUN dti-1409 212 8 mut mut PROPN dti-1409 212 9 tum tum PROPN dti-1409 212 10 irr irr PROPN dti-1409 212 11 rep rep PROPN dti-1409 212 12 clogp clogp PROPN dti-1409 212 13 sol sol PROPN dti-1409 212 14 drug drug NOUN dti-1409 212 15 likeness likeness NOUN dti-1409 212 16 drug drug NOUN dti-1409 212 17 score score NOUN dti-1409 212 18 1 1 NUM dti-1409 212 19 26124033 26124033 NUM dti-1409 212 20 7.55 7.55 NUM dti-1409 212 21 -7.33 -7.33 NUM dti-1409 212 22 -0.01 -0.01 NUM dti-1409 212 23 0.17 0.17 NUM dti-1409 212 24 2 2 NUM dti-1409 212 25 8900380 8900380 NUM dti-1409 212 26 8.01 8.01 NUM dti-1409 212 27 -7.23 -7.23 PROPN dti-1409 212 28 -5.22 -5.22 NUM dti-1409 212 29 0.03 0.03 NUM dti-1409 212 30 3 3 NUM dti-1409 212 31 72400218 72400218 NUM dti-1409 212 32 -2.35 -2.35 NOUN dti-1409 212 33 -1.20 -1.20 NUM dti-1409 212 34 -24.80 -24.80 PUNCT dti-1409 212 35 0.30 0.30 NUM dti-1409 212 36 4 4 NUM dti-1409 212 37 1004361 1004361 NUM dti-1409 212 38 7.77 7.77 NUM dti-1409 212 39 -7.28 -7.28 NOUN dti-1409 212 40 0.89 0.89 NUM dti-1409 212 41 0.20 0.20 NUM dti-1409 212 42 5 5 NUM dti-1409 212 43 14272771 14272771 NUM dti-1409 212 44 8.23 8.23 NUM dti-1409 212 45 -7.46 -7.46 NUM dti-1409 212 46 -0.43 -0.43 NUM dti-1409 212 47 0.09 0.09 NUM dti-1409 212 48 6 6 NUM dti-1409 212 49 8900340 8900340 NUM dti-1409 212 50 8.85 8.85 NUM dti-1409 212 51 -8.20 -8.20 NUM dti-1409 212 52 0.00 0.00 NUM dti-1409 212 53 0.09 0.09 NUM dti-1409 212 54 7 7 NUM dti-1409 212 55 20610844 20610844 NUM dti-1409 212 56 7.65 7.65 NUM dti-1409 212 57 -7.34 -7.34 NUM dti-1409 212 58 1.03 1.03 NUM dti-1409 212 59 0.19 0.19 NUM dti-1409 212 60 8 8 NUM dti-1409 212 61 26124083 26124083 NUM dti-1409 212 62 7.77 7.77 NUM dti-1409 212 63 -7.30 -7.30 NUM dti-1409 212 64 0.70 0.70 NUM dti-1409 212 65 0.12 0.12 NUM dti-1409 212 66 9 9 NUM dti-1409 212 67 26124224 26124224 NUM dti-1409 212 68 7.45 7.45 NUM dti-1409 212 69 -6.93 -6.93 NUM dti-1409 212 70 1.31 1.31 NUM dti-1409 212 71 0.23 0.23 NUM dti-1409 212 72 10 10 NUM dti-1409 212 73 a5 a5 PROPN dti-1409 212 74 8.50 8.50 NUM dti-1409 212 75 -7.58 -7.58 NOUN dti-1409 212 76 0.29 0.29 NUM dti-1409 212 77 0.08 0.08 NUM dti-1409 212 78 11 11 NUM dti-1409 212 79 bog bog NOUN dti-1409 212 80 1.36 1.36 NUM dti-1409 212 81 -1.80 -1.80 NOUN dti-1409 213 1 -24.90 -24.90 PROPN dti-1409 213 2 0.47 0.47 NUM dti-1409 213 3 12 12 NUM dti-1409 213 4 nitd448 nitd448 PROPN dti-1409 213 5 7.23 7.23 NUM dti-1409 213 6 -8.35 -8.35 NUM dti-1409 213 7 -5.35 -5.35 NUM dti-1409 213 8 0.05 0.05 NUM dti-1409 213 9 13 13 NUM dti-1409 213 10 r1 r1 NOUN dti-1409 213 11 6.82 6.82 NUM dti-1409 213 12 -6.25 -6.25 NOUN dti-1409 213 13 0.98 0.98 NUM dti-1409 213 14 0.26 0.26 NUM dti-1409 213 15 14 14 NUM dti-1409 213 16 r2 r2 NOUN dti-1409 213 17 3.59 3.59 NUM dti-1409 213 18 -5.17 -5.17 NUM dti-1409 213 19 -5.06 -5.06 NUM dti-1409 213 20 0.23 0.23 NUM dti-1409 213 21 notes note NOUN dti-1409 213 22 : : PUNCT dti-1409 213 23 the the DET dti-1409 213 24 red red ADJ dti-1409 213 25 color color NOUN dti-1409 213 26 indicates indicate VERB dti-1409 213 27 high high ADJ dti-1409 213 28 risk risk NOUN dti-1409 213 29 of of ADP dti-1409 213 30 undesired undesired ADJ dti-1409 213 31 effects effect NOUN dti-1409 213 32 on on ADP dti-1409 213 33 health health NOUN dti-1409 213 34 such such ADJ dti-1409 213 35 as as ADP dti-1409 213 36 mutagenicity mutagenicity NOUN dti-1409 213 37 or or CCONJ dti-1409 213 38 tumorigenicity tumorigenicity NOUN dti-1409 213 39 , , PUNCT dti-1409 213 40 the the DET dti-1409 213 41 yellow yellow ADJ dti-1409 213 42 color color NOUN dti-1409 213 43 indicates indicate VERB dti-1409 213 44 medium medium ADJ dti-1409 213 45 risk risk NOUN dti-1409 213 46 of of ADP dti-1409 213 47 undesired undesired ADJ dti-1409 213 48 effects effect NOUN dti-1409 213 49 on on ADP dti-1409 213 50 health health NOUN dti-1409 213 51 , , PUNCT dti-1409 213 52 and and CCONJ dti-1409 213 53 the the DET dti-1409 213 54 green green ADJ dti-1409 213 55 color color NOUN dti-1409 213 56 indicates indicate VERB dti-1409 213 57 drug drug NOUN dti-1409 213 58 - - PUNCT dti-1409 213 59 conform conform NOUN dti-1409 213 60 behavior behavior NOUN dti-1409 213 61 . . PUNCT dti-1409 214 1 the the DET dti-1409 214 2 numbers number NOUN dti-1409 214 3 printed print VERB dti-1409 214 4 in in ADP dti-1409 214 5 bold bold ADJ dti-1409 214 6 indicate indicate VERB dti-1409 214 7 the the DET dti-1409 214 8 highest high ADJ dti-1409 214 9 score score NOUN dti-1409 214 10 . . PUNCT dti-1409 215 1 abbreviations abbreviation NOUN dti-1409 215 2 : : PUNCT dti-1409 215 3 mut mut PROPN dti-1409 215 4 , , PUNCT dti-1409 215 5 mutagenicity mutagenicity NOUN dti-1409 215 6 ; ; PUNCT dti-1409 215 7 tum tum NOUN dti-1409 215 8 , , PUNCT dti-1409 215 9 tumorigenicity tumorigenicity NOUN dti-1409 215 10 ; ; PUNCT dti-1409 215 11 irr irr NOUN dti-1409 215 12 , , PUNCT dti-1409 215 13 irritant irritant VERB dti-1409 215 14 ; ; PUNCT dti-1409 215 15 rep rep PROPN dti-1409 215 16 , , PUNCT dti-1409 215 17 reproductive reproductive ADJ dti-1409 215 18 effective effective ADJ dti-1409 215 19 ; ; PUNCT dti-1409 215 20 clogp clogp ADJ dti-1409 215 21 , , PUNCT dti-1409 215 22 calculated calculate VERB dti-1409 215 23 log log NOUN dti-1409 215 24 p p NOUN dti-1409 215 25 ; ; PUNCT dti-1409 215 26 sol sol NOUN dti-1409 215 27 , , PUNCT dti-1409 215 28 solubility solubility NOUN dti-1409 215 29 . . PUNCT dti-1409 216 1 equilibration equilibration NOUN dti-1409 216 2 took take VERB dti-1409 216 3 place place NOUN dti-1409 216 4 . . PUNCT dti-1409 217 1 the the DET dti-1409 217 2 time time NOUN dti-1409 217 3 needed need VERB dti-1409 217 4 to to PART dti-1409 217 5 conduct conduct VERB dti-1409 217 6 the the DET dti-1409 217 7 equilibration equilibration NOUN dti-1409 217 8 step step NOUN dti-1409 217 9 was be AUX dti-1409 217 10 determined determine VERB dti-1409 217 11 previously previously ADV dti-1409 217 12 from from ADP dti-1409 217 13 the the DET dti-1409 217 14 initialization initialization NOUN dti-1409 217 15 time time NOUN dti-1409 217 16 , , PUNCT dti-1409 217 17 which which PRON dti-1409 217 18 was be AUX dti-1409 217 19 160 160 NUM dti-1409 217 20 picoseconds picosecond NOUN dti-1409 217 21 . . PUNCT dti-1409 218 1 during during ADP dti-1409 218 2 this this DET dti-1409 218 3 process process NOUN dti-1409 218 4 , , PUNCT dti-1409 218 5 the the DET dti-1409 218 6 structure structure NOUN dti-1409 218 7 of of ADP dti-1409 218 8 receptor receptor NOUN dti-1409 218 9 – – PUNCT dti-1409 218 10 ligand ligand ADJ dti-1409 218 11 complex complex NOUN dti-1409 218 12 changed change VERB dti-1409 218 13 significantly significantly ADV dti-1409 218 14 , , PUNCT dti-1409 218 15 which which PRON dti-1409 218 16 was be AUX dti-1409 218 17 marked mark VERB dti-1409 218 18 by by ADP dti-1409 218 19 the the DET dti-1409 218 20 fluctuation fluctuation NOUN dti-1409 218 21 of of ADP dti-1409 218 22 conformational conformational ADJ dti-1409 218 23 energy energy NOUN dti-1409 218 24 of of ADP dti-1409 218 25 the the DET dti-1409 218 26 complex complex NOUN dti-1409 218 27 . . PUNCT dti-1409 219 1 the the DET dti-1409 219 2 rise rise NOUN dti-1409 219 3 of of ADP dti-1409 219 4 temperature temperature NOUN dti-1409 219 5 induced induce VERB dti-1409 219 6 the the DET dti-1409 219 7 increase increase NOUN dti-1409 219 8 of of ADP dti-1409 219 9 kinetic kinetic ADJ dti-1409 219 10 energy energy NOUN dti-1409 219 11 of of ADP dti-1409 219 12 each each DET dti-1409 219 13 atom atom NOUN dti-1409 219 14 in in ADP dti-1409 219 15 the the DET dti-1409 219 16 complex complex NOUN dti-1409 219 17 and and CCONJ dti-1409 219 18 solvent solvent NOUN dti-1409 219 19 , , PUNCT dti-1409 219 20 which which PRON dti-1409 219 21 in in ADP dti-1409 219 22 turn turn NOUN dti-1409 219 23 led lead VERB dti-1409 219 24 to to ADP dti-1409 219 25 continuous continuous ADJ dti-1409 219 26 conformational conformational ADJ dti-1409 219 27 change change NOUN dti-1409 219 28 during during ADP dti-1409 219 29 simulation simulation NOUN dti-1409 219 30 . . PUNCT dti-1409 220 1 the the DET dti-1409 220 2 equilibration equilibration NOUN dti-1409 220 3 step step NOUN dti-1409 220 4 aimed aim VERB dti-1409 220 5 to to PART dti-1409 220 6 ensure ensure VERB dti-1409 220 7 that that SCONJ dti-1409 220 8 the the DET dti-1409 220 9 receptor receptor NOUN dti-1409 220 10 – – PUNCT dti-1409 220 11 ligand ligand ADJ dti-1409 220 12 complex complex NOUN dti-1409 220 13 has have AUX dti-1409 220 14 adjusted adjust VERB dti-1409 220 15 its its PRON dti-1409 220 16 conformation conformation NOUN dti-1409 220 17 with with ADP dti-1409 220 18 the the DET dti-1409 220 19 normal normal ADJ dti-1409 220 20 body body NOUN dti-1409 220 21 condition condition NOUN dti-1409 220 22 . . PUNCT dti-1409 221 1 during during ADP dti-1409 221 2 equilibration equilibration NOUN dti-1409 221 3 step step NOUN dti-1409 221 4 at at ADP dti-1409 221 5 310 310 NUM dti-1409 221 6     SPACE dti-1409 221 7 k k PROPN dti-1409 221 8 , , PUNCT dti-1409 221 9 the the DET dti-1409 221 10 ligand ligand NOUN dti-1409 221 11 formed form VERB dti-1409 221 12 hydrogen hydrogen NOUN dti-1409 221 13 bond bond NOUN dti-1409 221 14 with with ADP dti-1409 221 15 the the DET dti-1409 221 16 side side NOUN dti-1409 221 17 chain chain NOUN dti-1409 221 18 of of ADP dti-1409 221 19 lys lys PROPN dti-1409 221 20 128 128 NUM dti-1409 221 21 , , PUNCT dti-1409 221 22 while while SCONJ dti-1409 221 23 at at ADP dti-1409 221 24 312 312 NUM dti-1409 221 25     SPACE dti-1409 221 26 k k NOUN dti-1409 221 27 , , PUNCT dti-1409 221 28 the the DET dti-1409 221 29 ligand ligand NOUN dti-1409 221 30 interacted interact VERB dti-1409 221 31 with with ADP dti-1409 221 32 the the DET dti-1409 221 33 receptor receptor NOUN dti-1409 221 34 through through ADP dti-1409 221 35 hydrogen hydrogen NOUN dti-1409 221 36 bond bond NOUN dti-1409 221 37 with with ADP dti-1409 221 38 met meet VERB dti-1409 221 39 201 201 NUM dti-1409 221 40 and and CCONJ dti-1409 221 41 aromaticcation aromaticcation NOUN dti-1409 221 42 interaction interaction NOUN dti-1409 221 43 with with ADP dti-1409 221 44 lys lys PROPN dti-1409 221 45 202 202 NUM dti-1409 221 46 . . PUNCT dti-1409 222 1 after after SCONJ dti-1409 222 2 the the DET dti-1409 222 3 stable stable ADJ dti-1409 222 4 complex complex ADJ dti-1409 222 5 conformation conformation NOUN dti-1409 222 6 was be AUX dti-1409 222 7 achieved achieve VERB dti-1409 222 8 , , PUNCT dti-1409 222 9 simulation simulation NOUN dti-1409 222 10 was be AUX dti-1409 222 11 then then ADV dti-1409 222 12 continued continue VERB dti-1409 222 13 to to ADP dti-1409 222 14 the the DET dti-1409 222 15 production production NOUN dti-1409 222 16 and and CCONJ dti-1409 222 17 cooling cool VERB dti-1409 222 18 stage stage NOUN dti-1409 222 19 . . PUNCT dti-1409 223 1 the the DET dti-1409 223 2 production production NOUN dti-1409 223 3 step step NOUN dti-1409 223 4 was be AUX dti-1409 223 5 performed perform VERB dti-1409 223 6 to to PART dti-1409 223 7 simulate simulate VERB dti-1409 223 8 complex complex ADJ dti-1409 223 9 stability stability NOUN dti-1409 223 10 in in ADP dti-1409 223 11 the the DET dti-1409 223 12 presence presence NOUN dti-1409 223 13 of of ADP dti-1409 223 14 solvent solvent NOUN dti-1409 223 15 during during ADP dti-1409 223 16 5,000 5,000 NUM dti-1409 223 17 picoseconds picosecond NOUN dti-1409 223 18 . . PUNCT dti-1409 224 1 a a DET dti-1409 224 2 drug drug NOUN dti-1409 224 3 candidate candidate NOUN dti-1409 224 4 must must AUX dti-1409 224 5 show show VERB dti-1409 224 6 good good ADJ dti-1409 224 7 complex complex ADJ dti-1409 224 8 stability stability NOUN dti-1409 224 9 with with ADP dti-1409 224 10 the the DET dti-1409 224 11 target target NOUN dti-1409 224 12 protein protein NOUN dti-1409 224 13 . . PUNCT dti-1409 225 1 the the DET dti-1409 225 2 complex complex ADJ dti-1409 225 3 conformations conformation NOUN dti-1409 225 4 during during ADP dti-1409 225 5 the the DET dti-1409 225 6 production production NOUN dti-1409 225 7 stage stage NOUN dti-1409 225 8 were be AUX dti-1409 225 9 displayed display VERB dti-1409 225 10 at at ADP dti-1409 225 11 2,500 2,500 NUM dti-1409 225 12 picoseconds picosecond NOUN dti-1409 225 13 and and CCONJ dti-1409 225 14 5,000 5,000 NUM dti-1409 225 15     SPACE dti-1409 225 16 picoseconds picosecond NOUN dti-1409 225 17 . . PUNCT dti-1409 226 1 according accord VERB dti-1409 226 2 to to ADP dti-1409 226 3 the the DET dti-1409 226 4 interaction interaction NOUN dti-1409 226 5 scheme scheme NOUN dti-1409 226 6 of of ADP dti-1409 226 7 the the DET dti-1409 226 8 complex complex NOUN dti-1409 226 9 , , PUNCT dti-1409 226 10 the the DET dti-1409 226 11 ligand ligand NOUN dti-1409 226 12 was be AUX dti-1409 226 13 well well ADV dti-1409 226 14 buried bury VERB dti-1409 226 15 in in ADP dti-1409 226 16 the the DET dti-1409 226 17 β β NOUN dti-1409 226 18 - - ADJ dti-1409 226 19 og og ADJ dti-1409 226 20 pocket pocket NOUN dti-1409 226 21 of of ADP dti-1409 226 22 the the DET dti-1409 226 23 envelope envelope NOUN dti-1409 226 24 protein protein NOUN dti-1409 226 25 . . PUNCT dti-1409 227 1 the the DET dti-1409 227 2 stronger strong ADJ dti-1409 227 3 interaction interaction NOUN dti-1409 227 4 of of ADP dti-1409 227 5 the the DET dti-1409 227 6 complex complex NOUN dti-1409 227 7 was be AUX dti-1409 227 8 observed observe VERB dti-1409 227 9 during during ADP dti-1409 227 10 2,500 2,500 NUM dti-1409 227 11 picoseconds picosecond NOUN dti-1409 227 12 than than ADP dti-1409 227 13 during during ADP dti-1409 227 14 5,000 5,000 NUM dti-1409 227 15 picoseconds picosecond NOUN dti-1409 227 16 at at ADP dti-1409 227 17 both both DET dti-1409 227 18 temperatures temperature NOUN dti-1409 227 19 . . PUNCT dti-1409 228 1 while while SCONJ dti-1409 228 2 at at ADP dti-1409 228 3 temperature temperature NOUN dti-1409 228 4 312 312 NUM dti-1409 228 5     SPACE dti-1409 228 6 k k NOUN dti-1409 228 7 , , PUNCT dti-1409 228 8 the the DET dti-1409 228 9 ligand ligand NOUN dti-1409 228 10 mainly mainly ADV dti-1409 228 11 formed form VERB dti-1409 228 12 weak weak ADJ dti-1409 228 13 interaction interaction NOUN dti-1409 228 14 with with ADP dti-1409 228 15 the the DET dti-1409 228 16 target target NOUN dti-1409 228 17 receptor receptor NOUN dti-1409 228 18 at at ADP dti-1409 228 19 the the DET dti-1409 228 20 end end NOUN dti-1409 228 21 of of ADP dti-1409 228 22 the the DET dti-1409 228 23 production production NOUN dti-1409 228 24 stage stage NOUN dti-1409 228 25 ( ( PUNCT dti-1409 228 26 figs fig NOUN dti-1409 228 27 . . PUNCT dti-1409 228 28     SPACE dti-1409 228 29 7 7 NUM dti-1409 228 30     SPACE dti-1409 228 31 and and CCONJ dti-1409 228 32 8) 8) NUM dti-1409 228 33 . . PUNCT dti-1409 229 1 the the DET dti-1409 229 2 stability stability NOUN dti-1409 229 3 of of ADP dti-1409 229 4 the the DET dti-1409 229 5 receptor receptor NOUN dti-1409 229 6 – – PUNCT dti-1409 229 7 ligand ligand ADJ dti-1409 229 8 complex complex NOUN dti-1409 229 9 was be AUX dti-1409 229 10 then then ADV dti-1409 229 11 evaluated evaluate VERB dti-1409 229 12 through through ADP dti-1409 229 13 the the DET dti-1409 229 14 plot plot NOUN dti-1409 229 15 between between ADP dti-1409 229 16 root root NOUN dti-1409 229 17 - - PUNCT dti-1409 229 18 mean mean ADJ dti-1409 229 19 - - PUNCT dti-1409 229 20 square square NOUN dti-1409 229 21 deviation deviation NOUN dti-1409 229 22 ( ( PUNCT dti-1409 229 23 rmsd rmsd NOUN dti-1409 229 24 ) ) PUNCT dti-1409 229 25 and and CCONJ dti-1409 229 26 simulation simulation NOUN dti-1409 229 27 time time NOUN dti-1409 229 28 that that PRON dti-1409 229 29 was be AUX dti-1409 229 30 produced produce VERB dti-1409 229 31 in in ADP dti-1409 229 32 the the DET dti-1409 229 33 production production NOUN dti-1409 229 34 step step NOUN dti-1409 229 35 . . PUNCT dti-1409 230 1 the the DET dti-1409 230 2 rmsd rmsd NOUN dti-1409 230 3 represents represent VERB dti-1409 230 4 the the DET dti-1409 230 5 magnitude magnitude NOUN dti-1409 230 6 of of ADP dti-1409 230 7 conformational conformational ADJ dti-1409 230 8 change change NOUN dti-1409 230 9 of of ADP dti-1409 230 10 the the DET dti-1409 230 11 complex complex NOUN dti-1409 230 12 during during ADP dti-1409 230 13 molecular molecular ADJ dti-1409 230 14 dynamics dynamic NOUN dti-1409 230 15 simulation simulation NOUN dti-1409 230 16 . . PUNCT dti-1409 231 1 the the DET dti-1409 231 2 rmsd rmsd PROPN dti-1409 231 3 curve curve NOUN dti-1409 231 4 showed show VERB dti-1409 231 5 that that SCONJ dti-1409 231 6 the the DET dti-1409 231 7 rmsd rmsd ADJ dti-1409 231 8 value value NOUN dti-1409 231 9 of of ADP dti-1409 231 10 complex complex NOUN dti-1409 231 11 at at ADP dti-1409 231 12 310 310 NUM dti-1409 231 13     SPACE dti-1409 231 14 k k NOUN dti-1409 231 15 is be AUX dti-1409 231 16 lower low ADJ dti-1409 231 17 than than ADP dti-1409 231 18 312 312 NUM dti-1409 231 19     SPACE dti-1409 231 20 k k NOUN dti-1409 231 21 , , PUNCT dti-1409 231 22 which which PRON dti-1409 231 23 suggested suggest VERB dti-1409 231 24 that that SCONJ dti-1409 231 25 the the DET dti-1409 231 26 conformational conformational ADJ dti-1409 231 27 change change NOUN dti-1409 231 28 of of ADP dti-1409 231 29 the the DET dti-1409 231 30 complex complex NOUN dti-1409 231 31 occurred occur VERB dti-1409 231 32 more more ADJ dti-1409 231 33 http://www.la-press.com http://www.la-press.com X dti-1409 231 34 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 PROPN dti-1409 231 35 screening screen VERB dti-1409 231 36 analogs analog NOUN dti-1409 231 37 of of ADP dti-1409 231 38 β β X dti-1409 231 39 - - ADJ dti-1409 231 40 og og ADJ dti-1409 231 41 pocket pocket NOUN dti-1409 231 42 binder binder NOUN dti-1409 231 43 43drug 43drug DET dti-1409 231 44 target target NOUN dti-1409 231 45 insights insight VERB dti-1409 231 46 2015:9 2015:9 DET dti-1409 231 47 table table NOUN dti-1409 231 48 5 5 NUM dti-1409 231 49 . . PUNCT dti-1409 231 50 toxicity toxicity NOUN dti-1409 231 51 analysis analysis NOUN dti-1409 231 52 based base VERB dti-1409 231 53 on on ADP dti-1409 231 54 benigni benigni PROPN dti-1409 231 55 – – PUNCT dti-1409 231 56 bossa bossa NOUN dti-1409 231 57 rule rule NOUN dti-1409 231 58 . . PUNCT dti-1409 232 1 no no INTJ dti-1409 232 2 . . PUNCT dti-1409 233 1 ligands ligand NOUN dti-1409 233 2 negative negative ADJ dti-1409 233 3 for for ADP dti-1409 233 4 genotoxic genotoxic ADJ dti-1409 233 5 carcinogenicity carcinogenicity NOUN dti-1409 233 6 negative negative ADJ dti-1409 233 7 for for ADP dti-1409 233 8 nongenotoxic nongenotoxic ADJ dti-1409 233 9 carcinogenicity carcinogenicity NOUN dti-1409 233 10 potential potential ADJ dti-1409 233 11 s. s. PROPN dti-1409 233 12 typhimurium typhimurium PROPN dti-1409 233 13 ta100 ta100 PROPN dti-1409 233 14 mutagen mutagen NOUN dti-1409 233 15 based base VERB dti-1409 233 16 on on ADP dti-1409 233 17 qsar qsar NOUN dti-1409 233 18 potential potential ADJ dti-1409 233 19 carcinogen carcinogen NOUN dti-1409 233 20 based base VERB dti-1409 233 21 on on ADP dti-1409 233 22 qsar qsar PROPN dti-1409 233 23 1 1 NUM dti-1409 233 24 26124033 26124033 NUM dti-1409 234 1 yes yes INTJ dti-1409 235 1 yes yes INTJ dti-1409 235 2 no no INTJ dti-1409 236 1 no no DET dti-1409 236 2 2 2 NUM dti-1409 236 3 8900380 8900380 NUM dti-1409 236 4 no no NOUN dti-1409 236 5 no no INTJ dti-1409 236 6 no no INTJ dti-1409 236 7 no no DET dti-1409 236 8 3 3 NUM dti-1409 236 9 72400218 72400218 NUM dti-1409 237 1 yes yes INTJ dti-1409 238 1 yes yes INTJ dti-1409 238 2 no no INTJ dti-1409 239 1 no no DET dti-1409 239 2 4 4 NUM dti-1409 239 3 1004361 1004361 NUM dti-1409 240 1 yes yes INTJ dti-1409 241 1 no no INTJ dti-1409 241 2 no no INTJ dti-1409 242 1 no no DET dti-1409 242 2 5 5 NUM dti-1409 242 3 14272771 14272771 NUM dti-1409 243 1 yes yes INTJ dti-1409 244 1 no no INTJ dti-1409 244 2 no no INTJ dti-1409 245 1 no no DET dti-1409 245 2 6 6 NUM dti-1409 245 3 8900340 8900340 NUM dti-1409 246 1 yes yes INTJ dti-1409 247 1 yes yes INTJ dti-1409 247 2 no no INTJ dti-1409 248 1 no no DET dti-1409 248 2 7 7 NUM dti-1409 248 3 20610844 20610844 NUM dti-1409 248 4 yes yes INTJ dti-1409 249 1 no no INTJ dti-1409 249 2 no no INTJ dti-1409 249 3 no no DET dti-1409 249 4 8 8 NUM dti-1409 249 5 26124083 26124083 NUM dti-1409 250 1 yes yes INTJ dti-1409 251 1 yes yes INTJ dti-1409 251 2 no no INTJ dti-1409 252 1 no no DET dti-1409 252 2 9 9 NUM dti-1409 252 3 26124224 26124224 NUM dti-1409 253 1 yes yes INTJ dti-1409 254 1 no no INTJ dti-1409 254 2 no no INTJ dti-1409 255 1 no no DET dti-1409 255 2 10 10 NUM dti-1409 255 3 a5 a5 NOUN dti-1409 256 1 no no INTJ dti-1409 256 2 no no INTJ dti-1409 256 3 no no INTJ dti-1409 256 4 no no DET dti-1409 256 5 11 11 NUM dti-1409 256 6 bog bog NOUN dti-1409 257 1 yes yes INTJ dti-1409 257 2 yes yes INTJ dti-1409 258 1 no no INTJ dti-1409 259 1 no no INTJ dti-1409 259 2 12 12 NUM dti-1409 259 3 nitd448 nitd448 PUNCT dti-1409 260 1 yes yes INTJ dti-1409 261 1 yes yes INTJ dti-1409 261 2 no no INTJ dti-1409 261 3 no no DET dti-1409 261 4 13 13 NUM dti-1409 261 5 r1 r1 NOUN dti-1409 262 1 yes yes INTJ dti-1409 262 2 no no INTJ dti-1409 262 3 no no INTJ dti-1409 263 1 no no DET dti-1409 263 2 14 14 NUM dti-1409 263 3 r2 r2 NOUN dti-1409 264 1 no no INTJ dti-1409 264 2 yes yes INTJ dti-1409 264 3 no no INTJ dti-1409 264 4 no no DET dti-1409 264 5 notes note NOUN dti-1409 264 6 : : PUNCT dti-1409 264 7 the the DET dti-1409 264 8 compounds compound NOUN dti-1409 264 9 printed print VERB dti-1409 264 10 in in ADP dti-1409 264 11 bold bold ADJ dti-1409 264 12 are be AUX dti-1409 264 13 standards standard NOUN dti-1409 264 14 . . PUNCT dti-1409 265 1 the the DET dti-1409 265 2 gray gray ADJ dti-1409 265 3 highlighted highlight VERB dti-1409 265 4 compounds compound NOUN dti-1409 265 5 indicate indicate VERB dti-1409 265 6 the the DET dti-1409 265 7 desired desire VERB dti-1409 265 8 effect effect NOUN dti-1409 265 9 . . PUNCT dti-1409 266 1 figure figure NOUN dti-1409 266 2 5 5 NUM dti-1409 266 3 . . PUNCT dti-1409 267 1 the the DET dti-1409 267 2 visualization visualization NOUN dti-1409 267 3 of of ADP dti-1409 267 4 complex complex ADJ dti-1409 267 5 conformation conformation NOUN dti-1409 267 6 during during ADP dti-1409 267 7 initialization initialization NOUN dti-1409 267 8 , , PUNCT dti-1409 267 9 equilibration equilibration NOUN dti-1409 267 10 , , PUNCT dti-1409 267 11 and and CCONJ dti-1409 267 12 production production NOUN dti-1409 267 13 at at ADP dti-1409 267 14 310 310 NUM dti-1409 267 15 k. k. NOUN dti-1409 267 16 http://www.la-press.com http://www.la-press.com X dti-1409 268 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 PROPN dti-1409 268 2 tambunan tambunan VERB dti-1409 268 3 et et NOUN dti-1409 268 4 al al PROPN dti-1409 268 5 44 44 NUM dti-1409 268 6 drug drug NOUN dti-1409 268 7 target target NOUN dti-1409 268 8 insights insight NOUN dti-1409 268 9 2015:9 2015:9 NUM dti-1409 268 10 figure figure NOUN dti-1409 268 11 6 6 NUM dti-1409 268 12 . . PUNCT dti-1409 268 13 ( ( PUNCT dti-1409 268 14 continued continue VERB dti-1409 268 15 ) ) PUNCT dti-1409 268 16 http://www.la-press.com http://www.la-press.com X dti-1409 269 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 AUX dti-1409 269 2 screening screen VERB dti-1409 269 3 analogs analog NOUN dti-1409 269 4 of of ADP dti-1409 269 5 β β X dti-1409 269 6 - - ADJ dti-1409 269 7 og og ADJ dti-1409 269 8 pocket pocket NOUN dti-1409 269 9 binder binder NOUN dti-1409 269 10 45drug 45drug NOUN dti-1409 269 11 target target NOUN dti-1409 269 12 insights insight NOUN dti-1409 269 13 2015:9 2015:9 NUM dti-1409 269 14 figure figure NOUN dti-1409 269 15 6 6 NUM dti-1409 269 16 . . PUNCT dti-1409 270 1 the the DET dti-1409 270 2 interaction interaction NOUN dti-1409 270 3 scheme scheme NOUN dti-1409 270 4 of of ADP dti-1409 270 5 the the DET dti-1409 270 6 complex complex NOUN dti-1409 270 7 during during ADP dti-1409 270 8 initialization initialization NOUN dti-1409 270 9 , , PUNCT dti-1409 270 10 equilibration equilibration NOUN dti-1409 270 11 , , PUNCT dti-1409 270 12 and and CCONJ dti-1409 270 13 production production NOUN dti-1409 270 14 steps step NOUN dti-1409 270 15 at at ADP dti-1409 270 16 310 310 NUM dti-1409 270 17 k. k. NOUN dti-1409 270 18 figure figure NOUN dti-1409 270 19 7 7 NUM dti-1409 270 20 . . PUNCT dti-1409 271 1 the the DET dti-1409 271 2 visualization visualization NOUN dti-1409 271 3 of of ADP dti-1409 271 4 complex complex ADJ dti-1409 271 5 conformation conformation NOUN dti-1409 271 6 during during ADP dti-1409 271 7 initialization initialization NOUN dti-1409 271 8 , , PUNCT dti-1409 271 9 equilibration equilibration NOUN dti-1409 271 10 , , PUNCT dti-1409 271 11 and and CCONJ dti-1409 271 12 production production NOUN dti-1409 271 13 at at ADP dti-1409 271 14 312 312 NUM dti-1409 271 15 k. k. NOUN dti-1409 271 16 http://www.la-press.com http://www.la-press.com X dti-1409 272 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 PROPN dti-1409 272 2 tambunan tambunan VERB dti-1409 272 3 et et NOUN dti-1409 272 4 al al PROPN dti-1409 272 5 46 46 NUM dti-1409 272 6 drug drug NOUN dti-1409 272 7 target target NOUN dti-1409 272 8 insights insight NOUN dti-1409 272 9 2015:9 2015:9 NUM dti-1409 272 10 figure figure NOUN dti-1409 272 11 8 8 NUM dti-1409 272 12 . . PUNCT dti-1409 273 1 ( ( PUNCT dti-1409 273 2 continued continue VERB dti-1409 273 3 ) ) PUNCT dti-1409 273 4 http://www.la-press.com http://www.la-press.com X dti-1409 274 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 AUX dti-1409 274 2 screening screen VERB dti-1409 274 3 analogs analog NOUN dti-1409 274 4 of of ADP dti-1409 274 5 β β X dti-1409 274 6 - - ADJ dti-1409 274 7 og og ADJ dti-1409 274 8 pocket pocket NOUN dti-1409 274 9 binder binder NOUN dti-1409 274 10 47drug 47drug NOUN dti-1409 274 11 target target NOUN dti-1409 274 12 insights insight NOUN dti-1409 274 13 2015:9 2015:9 NUM dti-1409 274 14 figure figure NOUN dti-1409 274 15 8 8 NUM dti-1409 274 16 . . PUNCT dti-1409 275 1 the the DET dti-1409 275 2 interaction interaction NOUN dti-1409 275 3 scheme scheme NOUN dti-1409 275 4 of of ADP dti-1409 275 5 the the DET dti-1409 275 6 complex complex NOUN dti-1409 275 7 during during ADP dti-1409 275 8 initialization initialization NOUN dti-1409 275 9 , , PUNCT dti-1409 275 10 equilibration equilibration NOUN dti-1409 275 11 , , PUNCT dti-1409 275 12 and and CCONJ dti-1409 275 13 production production NOUN dti-1409 275 14 steps step NOUN dti-1409 275 15 at at ADP dti-1409 275 16 312 312 NUM dti-1409 275 17 k. k. NOUN dti-1409 275 18 frequently frequently ADV dti-1409 275 19 at at ADP dti-1409 275 20 312 312 NUM dti-1409 275 21     SPACE dti-1409 275 22 k k NOUN dti-1409 275 23 than than ADP dti-1409 275 24 at at ADP dti-1409 275 25 310 310 NUM dti-1409 275 26     SPACE dti-1409 275 27 k k PROPN dti-1409 275 28 ( ( PUNCT dti-1409 275 29 fig fig NOUN dti-1409 275 30 . . PUNCT dti-1409 275 31 9 9 NUM dti-1409 275 32 ) ) PUNCT dti-1409 275 33 . . PUNCT dti-1409 276 1 the the DET dti-1409 276 2 insertion insertion NOUN dti-1409 276 3 of of ADP dti-1409 276 4 ligand ligand NOUN dti-1409 276 5 into into ADP dti-1409 276 6 β β ADJ dti-1409 276 7 - - ADJ dti-1409 276 8 og og ADJ dti-1409 276 9 pocket pocket NOUN dti-1409 276 10 aims aim VERB dti-1409 276 11 to to PART dti-1409 276 12 avoid avoid VERB dti-1409 276 13 the the DET dti-1409 276 14 conformational conformational ADJ dti-1409 276 15 change change NOUN dti-1409 276 16 of of ADP dti-1409 276 17 denv denv NOUN dti-1409 276 18 envelope envelope NOUN dti-1409 276 19 protein protein NOUN dti-1409 276 20 from from ADP dti-1409 276 21 dimer dimer NOUN dti-1409 276 22 into into ADP dti-1409 276 23 trimer trimer NOUN dti-1409 276 24 . . PUNCT dti-1409 277 1 therefore therefore ADV dti-1409 277 2 , , PUNCT dti-1409 277 3 it it PRON dti-1409 277 4 can can AUX dti-1409 277 5 be be AUX dti-1409 277 6 inferred infer VERB dti-1409 277 7 that that SCONJ dti-1409 277 8 the the DET dti-1409 277 9 ligand ligand NOUN dti-1409 277 10 26124033 26124033 NUM dti-1409 277 11 could could AUX dti-1409 277 12 stabilize stabilize VERB dti-1409 277 13 the the DET dti-1409 277 14 envelope envelope NOUN dti-1409 277 15 protein protein NOUN dti-1409 277 16 conformation conformation NOUN dti-1409 277 17 more more ADV dti-1409 277 18 effectively effectively ADV dti-1409 277 19 at at ADP dti-1409 277 20 310 310 NUM dti-1409 277 21     SPACE dti-1409 277 22 k k PROPN dti-1409 277 23 than than ADP dti-1409 277 24 at at ADP dti-1409 277 25 312 312 NUM dti-1409 277 26     SPACE dti-1409 277 27 k. k. NOUN dti-1409 277 28 based base VERB dti-1409 277 29 on on ADP dti-1409 277 30 molecular molecular ADJ dti-1409 277 31 dynamics dynamic NOUN dti-1409 277 32 simulation simulation NOUN dti-1409 277 33 , , PUNCT dti-1409 277 34 ligand ligand NOUN dti-1409 277 35 26124033 26124033 NUM dti-1409 277 36 can can AUX dti-1409 277 37 maintain maintain VERB dti-1409 277 38 stable stable ADJ dti-1409 277 39 interaction interaction NOUN dti-1409 277 40 with with ADP dti-1409 277 41 β β X dti-1409 277 42 - - ADJ dti-1409 277 43 og og ADJ dti-1409 277 44 binding bind VERB dti-1409 277 45 pocket pocket NOUN dti-1409 277 46 during during ADP dti-1409 277 47 simulation simulation NOUN dti-1409 277 48 time time NOUN dti-1409 277 49 ( ( PUNCT dti-1409 277 50 5,000 5,000 NUM dti-1409 277 51 picoseconds picosecond NOUN dti-1409 277 52 ) ) PUNCT dti-1409 277 53 at at ADP dti-1409 277 54 temperatures temperature NOUN dti-1409 277 55 310 310 NUM dti-1409 277 56     SPACE dti-1409 277 57 k k PROPN dti-1409 277 58 and and CCONJ dti-1409 277 59 312 312 NUM dti-1409 277 60     SPACE dti-1409 277 61 k. k. NOUN dti-1409 278 1 the the DET dti-1409 278 2 ligand ligand NOUN dti-1409 278 3 was be AUX dti-1409 278 4 still still ADV dti-1409 278 5 well well ADV dti-1409 278 6 buried bury VERB dti-1409 278 7 until until ADP dti-1409 278 8 the the DET dti-1409 278 9 end end NOUN dti-1409 278 10 of of ADP dti-1409 278 11 simulation simulation NOUN dti-1409 278 12 . . PUNCT dti-1409 279 1 therefore therefore ADV dti-1409 279 2 , , PUNCT dti-1409 279 3 this this DET dti-1409 279 4 ligand ligand NOUN dti-1409 279 5 can can AUX dti-1409 279 6 be be AUX dti-1409 279 7 used use VERB dti-1409 279 8 as as ADP dti-1409 279 9 a a DET dti-1409 279 10 lead lead NOUN dti-1409 279 11 compound compound NOUN dti-1409 279 12 for for ADP dti-1409 279 13 dengue dengue NOUN dti-1409 279 14 antiviral antiviral ADJ dti-1409 279 15 drug drug NOUN dti-1409 279 16 development development NOUN dti-1409 279 17 . . PUNCT dti-1409 280 1 the the DET dti-1409 280 2 iupac iupac PROPN dti-1409 280 3 name name NOUN dti-1409 280 4 of of ADP dti-1409 280 5 this this DET dti-1409 280 6 ligand ligand NOUN dti-1409 280 7 is be AUX dti-1409 280 8 5-(3,4 5-(3,4 ADV dti-1409 280 9 - - PUNCT dti-1409 280 10 dichlorophenyl)n-[2-(4 dichlorophenyl)n-[2-(4 NOUN dti-1409 280 11 - - PUNCT dti-1409 280 12 methylphenyl)-2h methylphenyl)-2h NOUN dti-1409 280 13 - - PUNCT dti-1409 280 14 benzotriazol-5 benzotriazol-5 NOUN dti-1409 280 15 - - PUNCT dti-1409 280 16 yl]furan-2 yl]furan-2 NUM dti-1409 280 17 carboxamide carboxamide NOUN dti-1409 280 18 , , PUNCT dti-1409 280 19 with with ADP dti-1409 280 20 the the DET dti-1409 280 21 molecular molecular ADJ dti-1409 280 22 formula formula NOUN dti-1409 280 23 c24h16cl2n4o2 c24h16cl2n4o2 PROPN dti-1409 280 24 . . PUNCT dti-1409 281 1 discussion discussion NOUN dti-1409 281 2 our our PRON dti-1409 281 3 pipeline pipeline NOUN dti-1409 281 4 has have AUX dti-1409 281 5 joined join VERB dti-1409 281 6 several several ADJ dti-1409 281 7 different different ADJ dti-1409 281 8 computational computational ADJ dti-1409 281 9 methods method NOUN dti-1409 281 10 to to PART dti-1409 281 11 produce produce VERB dti-1409 281 12 the the DET dti-1409 281 13 best good ADJ dti-1409 281 14 lead lead NOUN dti-1409 281 15 compounds compound NOUN dti-1409 281 16 from from ADP dti-1409 281 17 target target NOUN dti-1409 281 18 determination determination NOUN dti-1409 281 19 , , PUNCT dti-1409 281 20 namely namely ADV dti-1409 281 21 molecular molecular ADJ dti-1409 281 22 docking docking NOUN dti-1409 281 23 , , PUNCT dti-1409 281 24 admet admet NOUN dti-1409 281 25 , , PUNCT dti-1409 281 26 and and CCONJ dti-1409 281 27 molecular molecular ADJ dti-1409 281 28 dynamics dynamic NOUN dti-1409 281 29 ( ( PUNCT dti-1409 281 30 fig fig NOUN dti-1409 281 31 . . PUNCT dti-1409 282 1 10).37 10).37 NUM dti-1409 282 2 this this DET dti-1409 282 3 pipeline pipeline NOUN dti-1409 282 4 is be AUX dti-1409 282 5 in in ADP dti-1409 282 6 accordance accordance NOUN dti-1409 282 7 with with ADP dti-1409 282 8 the the DET dti-1409 282 9 standard standard NOUN dti-1409 282 10 already already ADV dti-1409 282 11 in in ADP dti-1409 282 12 place place NOUN dti-1409 282 13 for for ADP dti-1409 282 14 structure structure NOUN dti-1409 282 15 – – PUNCT dti-1409 282 16 based base VERB dti-1409 282 17 functional functional ADJ dti-1409 282 18 design design NOUN dti-1409 282 19 of of ADP dti-1409 282 20 drugs.38 drugs.38 NOUN dti-1409 282 21 in in ADP dti-1409 282 22 this this DET dti-1409 282 23 respect respect NOUN dti-1409 282 24 , , PUNCT dti-1409 282 25 nowadays nowadays ADV dti-1409 282 26 , , PUNCT dti-1409 282 27 computer computer NOUN dti-1409 282 28 - - PUNCT dti-1409 282 29 based base VERB dti-1409 282 30 programs program NOUN dti-1409 282 31 are be AUX dti-1409 282 32 indispensable indispensable ADJ dti-1409 282 33 for for ADP dti-1409 282 34 efficient efficient ADJ dti-1409 282 35 drug drug NOUN dti-1409 282 36 design.39 design.39 NOUN dti-1409 282 37 owing owe VERB dti-1409 282 38 to to ADP dti-1409 282 39 its its PRON dti-1409 282 40 speed speed NOUN dti-1409 282 41 and and CCONJ dti-1409 282 42 less less ADJ dti-1409 282 43 resource resource NOUN dti-1409 282 44 intensiveness intensiveness NOUN dti-1409 282 45 , , PUNCT dti-1409 282 46 the the DET dti-1409 282 47 structure structure NOUN dti-1409 282 48 - - PUNCT dti-1409 282 49 based base VERB dti-1409 282 50 drug drug NOUN dti-1409 282 51 design design NOUN dti-1409 282 52 can can AUX dti-1409 282 53 test test VERB dti-1409 282 54 unavailable unavailable ADJ dti-1409 282 55 compounds compound NOUN dti-1409 282 56 as as SCONJ dti-1409 282 57 shown show VERB dti-1409 282 58 in in ADP dti-1409 282 59 our our PRON dti-1409 282 60 approach.40 approach.40 NOUN dti-1409 282 61 ligand ligand NOUN dti-1409 282 62 26124033 26124033 NUM dti-1409 282 63 , , PUNCT dti-1409 282 64 which which PRON dti-1409 282 65 is be AUX dti-1409 282 66 an an DET dti-1409 282 67 analog analog NOUN dti-1409 282 68 of of ADP dti-1409 282 69 r1 r1 NOUN dti-1409 282 70 , , PUNCT dti-1409 282 71 could could AUX dti-1409 282 72 be be AUX dti-1409 282 73 made make VERB dti-1409 282 74 on on ADP dti-1409 282 75 demand demand NOUN dti-1409 282 76 by by ADP dti-1409 282 77 a a DET dti-1409 282 78 company company NOUN dti-1409 282 79 listed list VERB dti-1409 282 80 in in ADP dti-1409 282 81 the the DET dti-1409 282 82 zinc zinc NOUN dti-1409 282 83 database.41 database.41 NOUN dti-1409 282 84 r1 r1 PROPN dti-1409 282 85     SPACE dti-1409 282 86 could could AUX dti-1409 282 87 be be AUX dti-1409 282 88 bought buy VERB dti-1409 282 89 from from ADP dti-1409 282 90 chemical chemical PROPN dti-1409 282 91 companies.21 companies.21 PROPN dti-1409 282 92 however however ADV dti-1409 282 93 , , PUNCT dti-1409 282 94 how how SCONJ dti-1409 282 95 to to PART dti-1409 282 96 synthesize synthesize VERB dti-1409 282 97 26124033 26124033 NUM dti-1409 282 98 from from ADP dti-1409 282 99 r1 r1 PROPN dti-1409 282 100 is be AUX dti-1409 282 101 already already ADV dti-1409 282 102 decided decide VERB dti-1409 282 103 as as SCONJ dti-1409 282 104 it it PRON dti-1409 282 105 could could AUX dti-1409 282 106 be be AUX dti-1409 282 107 bought buy VERB dti-1409 282 108 from from ADP dti-1409 282 109 companies company NOUN dti-1409 282 110 as as ADV dti-1409 282 111 well well ADV dti-1409 282 112 . . PUNCT dti-1409 283 1 the the DET dti-1409 283 2 availability availability NOUN dti-1409 283 3 of of ADP dti-1409 283 4 figure figure NOUN dti-1409 283 5 9 9 NUM dti-1409 283 6 . . PUNCT dti-1409 284 1 the the DET dti-1409 284 2 rmsd rmsd ADJ dti-1409 284 3 curve curve NOUN dti-1409 284 4 of of ADP dti-1409 284 5 the the DET dti-1409 284 6 receptor receptor NOUN dti-1409 284 7 – – PUNCT dti-1409 284 8 ligand ligand NOUN dti-1409 284 9 complex complex NOUN dti-1409 284 10 . . PUNCT dti-1409 285 1 β β X dti-1409 285 2 β β SYM dti-1409 285 3 figure figure NOUN dti-1409 285 4 10 10 NUM dti-1409 285 5 . . PUNCT dti-1409 286 1 a a DET dti-1409 286 2 research research NOUN dti-1409 286 3 flowchart flowchart NOUN dti-1409 286 4 . . PUNCT dti-1409 286 5 http://www.la-press.com http://www.la-press.com X dti-1409 287 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 PROPN dti-1409 287 2 tambunan tambunan VERB dti-1409 287 3 et et NOUN dti-1409 287 4 al al PROPN dti-1409 287 5 48 48 NUM dti-1409 287 6 drug drug NOUN dti-1409 287 7 target target NOUN dti-1409 287 8 insights insight NOUN dti-1409 287 9 2015:9 2015:9 NUM dti-1409 287 10 β β NOUN dti-1409 287 11 - - ADJ dti-1409 287 12 og og ADJ dti-1409 287 13 pocket pocket NOUN dti-1409 287 14 as as SCONJ dti-1409 287 15 the the DET dti-1409 287 16 binding bind VERB dti-1409 287 17 pocket pocket NOUN dti-1409 287 18 is be AUX dti-1409 287 19 also also ADV dti-1409 287 20 guaranteed guarantee VERB dti-1409 287 21 for for ADP dti-1409 287 22 flavivirus flavivirus NOUN dti-1409 287 23 in in ADP dti-1409 287 24 general general ADJ dti-1409 287 25 , , PUNCT dti-1409 287 26 so so SCONJ dti-1409 287 27 the the DET dti-1409 287 28 utilization utilization NOUN dti-1409 287 29 of of ADP dti-1409 287 30 this this DET dti-1409 287 31 pocket pocket NOUN dti-1409 287 32 in in ADP dti-1409 287 33 denv denv NOUN dti-1409 287 34 is be AUX dti-1409 287 35 feasible feasible ADJ dti-1409 287 36 as as ADP dti-1409 287 37 well.42 well.42 NOUN dti-1409 287 38 the the DET dti-1409 287 39 complex complex ADJ dti-1409 287 40 stability stability NOUN dti-1409 287 41 that that PRON dti-1409 287 42 formed form VERB dti-1409 287 43 by by ADP dti-1409 287 44 the the DET dti-1409 287 45 denv denv NOUN dti-1409 287 46 envelope envelope NOUN dti-1409 287 47 protein protein NOUN dti-1409 287 48 and and CCONJ dti-1409 287 49 26124033 26124033 NUM dti-1409 287 50 in in ADP dti-1409 287 51 the the DET dti-1409 287 52 normal normal ADJ dti-1409 287 53 body body NOUN dti-1409 287 54 temperature temperature NOUN dti-1409 287 55 suggests suggest VERB dti-1409 287 56 that that SCONJ dti-1409 287 57 this this DET dti-1409 287 58 ligand ligand NOUN dti-1409 287 59 may may AUX dti-1409 287 60 better well ADV dti-1409 287 61 serve serve VERB dti-1409 287 62 prophylaxis prophylaxis NOUN dti-1409 287 63 than than ADP dti-1409 287 64 treatment treatment NOUN dti-1409 287 65 . . PUNCT dti-1409 288 1 the the DET dti-1409 288 2 formulation formulation NOUN dti-1409 288 3 of of ADP dti-1409 288 4 26124033 26124033 NUM dti-1409 288 5 as as ADP dti-1409 288 6 a a DET dti-1409 288 7 prophylaxis prophylaxis ADJ dti-1409 288 8 agent agent NOUN dti-1409 288 9 would would AUX dti-1409 288 10 eventually eventually ADV dti-1409 288 11 make make VERB dti-1409 288 12 it it PRON dti-1409 288 13 more more ADV dti-1409 288 14 useful useful ADJ dti-1409 288 15 to to PART dti-1409 288 16 ward ward VERB dti-1409 288 17 of of ADP dti-1409 288 18 dengue dengue NOUN dti-1409 288 19 infection infection NOUN dti-1409 288 20 . . PUNCT dti-1409 289 1 the the DET dti-1409 289 2 existence existence NOUN dti-1409 289 3 of of ADP dti-1409 289 4 chlorine chlorine NOUN dti-1409 289 5 functional functional ADJ dti-1409 289 6 groups group NOUN dti-1409 289 7 more more ADV dti-1409 289 8 abundantly abundantly ADV dti-1409 289 9 in in ADP dti-1409 289 10 26124033 26124033 NUM dti-1409 289 11 than than ADP dti-1409 289 12 r1 r1 PROPN dti-1409 289 13 could could AUX dti-1409 289 14 enact enact VERB dti-1409 289 15 concern concern NOUN dti-1409 289 16 about about ADP dti-1409 289 17 the the DET dti-1409 289 18 toxicity toxicity NOUN dti-1409 289 19 of of ADP dti-1409 289 20 our our PRON dti-1409 289 21 best good ADJ dti-1409 289 22 compound compound NOUN dti-1409 289 23 . . PUNCT dti-1409 290 1 although although SCONJ dti-1409 290 2 the the DET dti-1409 290 3 admet admet NOUN dti-1409 290 4 testing testing NOUN dti-1409 290 5 has have AUX dti-1409 290 6 shown show VERB dti-1409 290 7 that that SCONJ dti-1409 290 8 26124033 26124033 NUM dti-1409 290 9 is be AUX dti-1409 290 10 indeed indeed ADV dti-1409 290 11 a a DET dti-1409 290 12 safe safe ADJ dti-1409 290 13 compound compound NOUN dti-1409 290 14 , , PUNCT dti-1409 290 15 its its PRON dti-1409 290 16 reactivity reactivity NOUN dti-1409 290 17 in in ADP dti-1409 290 18 in in ADP dti-1409 290 19 vitro vitro X dti-1409 290 20 and/or and/or CCONJ dti-1409 290 21 in in ADP dti-1409 290 22 vivo vivo ADJ dti-1409 290 23 assay assay NOUN dti-1409 290 24 is be AUX dti-1409 290 25 still still ADV dti-1409 290 26 unknown unknown ADJ dti-1409 290 27 . . PUNCT dti-1409 291 1 however however ADV dti-1409 291 2 , , PUNCT dti-1409 291 3 strategy strategy NOUN dti-1409 291 4 could could AUX dti-1409 291 5 be be AUX dti-1409 291 6 devised devise VERB dti-1409 291 7 in in ADP dti-1409 291 8 order order NOUN dti-1409 291 9 to to PART dti-1409 291 10 ward ward VERB dti-1409 291 11 off off ADP dti-1409 291 12 safety safety NOUN dti-1409 291 13 concern concern NOUN dti-1409 291 14 of of ADP dti-1409 291 15 this this DET dti-1409 291 16 compound compound NOUN dti-1409 291 17 . . PUNCT dti-1409 292 1 constructing construct VERB dti-1409 292 2 prodrug prodrug NOUN dti-1409 292 3 is be AUX dti-1409 292 4 one one NUM dti-1409 292 5 of of ADP dti-1409 292 6 the the DET dti-1409 292 7 options option NOUN dti-1409 292 8 to to PART dti-1409 292 9 increase increase VERB dti-1409 292 10 the the DET dti-1409 292 11 safety safety NOUN dti-1409 292 12 of of ADP dti-1409 292 13 26124033.43–45 26124033.43–45 NUM dti-1409 292 14 having have VERB dti-1409 292 15 prodrug prodrug NOUN dti-1409 292 16 to to PART dti-1409 292 17 deliver deliver VERB dti-1409 292 18 the the DET dti-1409 292 19 lead lead NOUN dti-1409 292 20 compound compound NOUN dti-1409 292 21 is be AUX dti-1409 292 22 one one NUM dti-1409 292 23 of of ADP dti-1409 292 24 the the DET dti-1409 292 25 safest safe ADJ dti-1409 292 26 way way NOUN dti-1409 292 27 to to PART dti-1409 292 28 utilize utilize VERB dti-1409 292 29 it it PRON dti-1409 292 30 in in ADP dti-1409 292 31 the the DET dti-1409 292 32 clinical clinical ADJ dti-1409 292 33 trial trial NOUN dti-1409 292 34 . . PUNCT dti-1409 293 1 thus thus ADV dti-1409 293 2 , , PUNCT dti-1409 293 3 if if SCONJ dti-1409 293 4 the the DET dti-1409 293 5 in in ADP dti-1409 293 6 vitro vitro X dti-1409 293 7 and and CCONJ dti-1409 293 8 in in ADP dti-1409 293 9 vivo vivo ADJ dti-1409 293 10 research research NOUN dti-1409 293 11 proved prove VERB dti-1409 293 12 that that SCONJ dti-1409 293 13 the the DET dti-1409 293 14 compound compound NOUN dti-1409 293 15 of of ADP dti-1409 293 16 26124033 26124033 NUM dti-1409 293 17 is be AUX dti-1409 293 18 not not PART dti-1409 293 19 effective effective ADJ dti-1409 293 20 , , PUNCT dti-1409 293 21 other other ADJ dti-1409 293 22 compounds compound NOUN dti-1409 293 23 such such ADJ dti-1409 293 24 as as ADP dti-1409 293 25 72400218 72400218 NUM dti-1409 293 26 , , PUNCT dti-1409 293 27 8900340 8900340 NUM dti-1409 293 28 , , PUNCT dti-1409 293 29 and and CCONJ dti-1409 293 30 26124083 26124083 NUM dti-1409 293 31 could could AUX dti-1409 293 32 be be AUX dti-1409 293 33 a a DET dti-1409 293 34 viable viable ADJ dti-1409 293 35 option option NOUN dti-1409 293 36 to to PART dti-1409 293 37 enter enter VERB dti-1409 293 38 wet wet ADJ dti-1409 293 39 laboratory laboratory NOUN dti-1409 293 40 due due ADP dti-1409 293 41 to to ADP dti-1409 293 42 the the DET dti-1409 293 43 absence absence NOUN dti-1409 293 44 of of ADP dti-1409 293 45 carcinogenic carcinogenic ADJ dti-1409 293 46 and and CCONJ dti-1409 293 47 mutagenic mutagenic ADJ dti-1409 293 48 effects effect NOUN dti-1409 293 49 on on ADP dti-1409 293 50 health health NOUN dti-1409 293 51 . . PUNCT dti-1409 294 1 conclusion conclusion NOUN dti-1409 294 2 screening screen VERB dti-1409 294 3 of of ADP dti-1409 294 4 β β ADJ dti-1409 294 5 - - ADJ dti-1409 294 6 og og ADJ dti-1409 294 7 pocket pocket NOUN dti-1409 294 8 binder binder NOUN dti-1409 294 9 analogues analogue NOUN dti-1409 294 10 was be AUX dti-1409 294 11 done do VERB dti-1409 294 12 for for ADP dti-1409 294 13 828 828 NUM dti-1409 294 14 ligands ligand NOUN dti-1409 294 15 and and CCONJ dti-1409 294 16 targeting target VERB dti-1409 294 17 β β NOUN dti-1409 294 18 - - ADJ dti-1409 294 19 og og ADJ dti-1409 294 20 binding bind VERB dti-1409 294 21 pocket pocket NOUN dti-1409 294 22 of of ADP dti-1409 294 23 denv-2 denv-2 PROPN dti-1409 294 24 envelope envelope NOUN dti-1409 294 25 protein protein NOUN dti-1409 294 26 . . PUNCT dti-1409 295 1 the the DET dti-1409 295 2 study study NOUN dti-1409 295 3 of of ADP dti-1409 295 4 molecular molecular ADJ dti-1409 295 5 docking docking NOUN dti-1409 295 6 , , PUNCT dti-1409 295 7 pharmacological pharmacological ADJ dti-1409 295 8 prediction prediction NOUN dti-1409 295 9 , , PUNCT dti-1409 295 10 and and CCONJ dti-1409 295 11 molecular molecular ADJ dti-1409 295 12 dynamics dynamic NOUN dti-1409 295 13 revealed reveal VERB dti-1409 295 14 that that SCONJ dti-1409 295 15 26124033 26124033 NUM dti-1409 295 16 has have VERB dti-1409 295 17 strong strong ADJ dti-1409 295 18 interaction interaction NOUN dti-1409 295 19 with with ADP dti-1409 295 20 the the DET dti-1409 295 21 β β NOUN dti-1409 295 22 - - ADJ dti-1409 295 23 og og ADJ dti-1409 295 24 binding bind VERB dti-1409 295 25 pocket pocket NOUN dti-1409 295 26 , , PUNCT dti-1409 295 27 has have VERB dti-1409 295 28 good good ADJ dti-1409 295 29 pharmacological pharmacological ADJ dti-1409 295 30 properties property NOUN dti-1409 295 31 , , PUNCT dti-1409 295 32 and and CCONJ dti-1409 295 33 maintains maintain VERB dti-1409 295 34 stable stable ADJ dti-1409 295 35 conformation conformation NOUN dti-1409 295 36 with with ADP dti-1409 295 37 the the DET dti-1409 295 38 target target NOUN dti-1409 295 39 protein protein NOUN dti-1409 295 40 . . PUNCT dti-1409 296 1 the the DET dti-1409 296 2 iupac iupac PROPN dti-1409 296 3 name name NOUN dti-1409 296 4 of of ADP dti-1409 296 5 this this DET dti-1409 296 6 ligand ligand NOUN dti-1409 296 7 is be AUX dti-1409 296 8 5-(3,4 5-(3,4 ADJ dti-1409 296 9 - - PUNCT dti-1409 296 10 dichlorophenyl)-n-[2-(p dichlorophenyl)-n-[2-(p NOUN dti-1409 296 11 - - PUNCT dti-1409 296 12 tolyl tolyl ADJ dti-1409 296 13 ) ) PUNCT dti-1409 296 14 benzotriazol-5 benzotriazol-5 PROPN dti-1409 296 15 - - PUNCT dti-1409 296 16 yl]furan-2 yl]furan-2 NUM dti-1409 296 17 - - PUNCT dti-1409 296 18 carboxamide carboxamide NOUN dti-1409 296 19 . . PUNCT dti-1409 297 1 acknowledgment acknowledgment NOUN dti-1409 297 2 thanks thank NOUN dti-1409 297 3 go go VERB dti-1409 297 4 to to PART dti-1409 297 5 directorate directorate VERB dti-1409 297 6 of of ADP dti-1409 297 7 research research NOUN dti-1409 297 8 and and CCONJ dti-1409 297 9 community community NOUN dti-1409 297 10 engagement engagement NOUN dti-1409 297 11 , , PUNCT dti-1409 297 12 university university PROPN dti-1409 297 13 of of ADP dti-1409 297 14 indonesia indonesia PROPN dti-1409 297 15 , , PUNCT dti-1409 297 16 for for ADP dti-1409 297 17 providing provide VERB dti-1409 297 18 facilities facility NOUN dti-1409 297 19 for for ADP dti-1409 297 20 this this DET dti-1409 297 21 research research NOUN dti-1409 297 22 . . PUNCT dti-1409 298 1 author author NOUN dti-1409 298 2 contributions contribution NOUN dti-1409 298 3 usft usft ADJ dti-1409 298 4 and and CCONJ dti-1409 298 5 aap aap PROPN dti-1409 298 6 supervised supervise VERB dti-1409 298 7 this this DET dti-1409 298 8 research research NOUN dti-1409 298 9 . . PUNCT dti-1409 299 1 hz hz PROPN dti-1409 299 2 worked work VERB dti-1409 299 3 on on ADP dti-1409 299 4 the the DET dti-1409 299 5 technical technical ADJ dti-1409 299 6 details detail NOUN dti-1409 299 7 . . PUNCT dti-1409 300 1 si si PROPN dti-1409 300 2 gave give VERB dti-1409 300 3 technical technical ADJ dti-1409 300 4 assistance assistance NOUN dti-1409 300 5 to to ADP dti-1409 300 6 the the DET dti-1409 300 7 whole whole ADJ dti-1409 300 8 process process NOUN dti-1409 300 9 . . PUNCT dti-1409 301 1 dk dk PROPN dti-1409 301 2 gave give VERB dti-1409 301 3 crucial crucial ADJ dti-1409 301 4 suggestion suggestion NOUN dti-1409 301 5 to to PART dti-1409 301 6 improve improve VERB dti-1409 301 7 our our PRON dti-1409 301 8 pipeline pipeline NOUN dti-1409 301 9 . . PUNCT dti-1409 302 1 all all DET dti-1409 302 2 authors author NOUN dti-1409 302 3 are be AUX dti-1409 302 4 responsible responsible ADJ dti-1409 302 5 for for ADP dti-1409 302 6 writing write VERB dti-1409 302 7 this this DET dti-1409 302 8 manuscript manuscript NOUN dti-1409 302 9 . . PUNCT dti-1409 303 1 references reference NOUN dti-1409 303 2 1 1 NUM dti-1409 303 3 . . PUNCT dti-1409 304 1 gubler gubler PROPN dti-1409 304 2 dj dj PROPN dti-1409 304 3 . . PUNCT dti-1409 305 1 dengue dengue PROPN dti-1409 305 2 and and CCONJ dti-1409 305 3 dengue dengue NOUN dti-1409 305 4 hemorrhagic hemorrhagic PROPN dti-1409 305 5 fever fever NOUN dti-1409 305 6 . . PUNCT dti-1409 306 1 clin clin PROPN dti-1409 306 2 microbiol microbiol PROPN dti-1409 306 3 rev rev VERB dti-1409 306 4 . . PROPN dti-1409 306 5 1998 1998 NUM dti-1409 306 6 ; ; PUNCT dti-1409 306 7 11(3):480–496 11(3):480–496 NOUN dti-1409 306 8 . . NOUN dti-1409 307 1 2 2 NUM dti-1409 307 2 . . X dti-1409 307 3 halstead halstead PROPN dti-1409 307 4 sb sb PROPN dti-1409 307 5 . . PROPN dti-1409 307 6 dengue dengue PROPN dti-1409 307 7 . . PUNCT dti-1409 308 1 lancet lancet PROPN dti-1409 308 2 . . PUNCT dti-1409 309 1 2007;370(9599):1644–1652 2007;370(9599):1644–1652 NUM dti-1409 309 2 . . PUNCT dti-1409 310 1 3 3 X dti-1409 310 2 . . X dti-1409 310 3 lim lim PROPN dti-1409 310 4 sv sv PROPN dti-1409 310 5 , , PUNCT dti-1409 310 6 rahman rahman PROPN dti-1409 310 7 mba mba PROPN dti-1409 310 8 , , PUNCT dti-1409 310 9 tejo tejo PROPN dti-1409 310 10 ba ba PROPN dti-1409 310 11 . . PUNCT dti-1409 311 1 structure structure NOUN dti-1409 311 2 - - PUNCT dti-1409 311 3 based base VERB dti-1409 311 4 and and CCONJ dti-1409 311 5 ligand ligand NOUN dti-1409 311 6 - - PUNCT dti-1409 311 7 based base VERB dti-1409 311 8 virtual virtual ADJ dti-1409 311 9 screening screening NOUN dti-1409 311 10 of of ADP dti-1409 311 11 novel novel ADJ dti-1409 311 12 methyltransferase methyltransferase NOUN dti-1409 311 13 inhibitors inhibitor NOUN dti-1409 311 14 of of ADP dti-1409 311 15 the the DET dti-1409 311 16 dengue dengue NOUN dti-1409 311 17 virus virus NOUN dti-1409 311 18 . . PUNCT dti-1409 312 1 bmc bmc ADJ dti-1409 312 2 bioinformatics bioinformatics NOUN dti-1409 312 3 . . PUNCT dti-1409 313 1 2011;12(suppl 2011;12(suppl PROPN dti-1409 313 2 13):s24 13):s24 NUM dti-1409 313 3 . . PUNCT dti-1409 314 1 4 4 NUM dti-1409 314 2 . . X dti-1409 314 3 lim lim PROPN dti-1409 314 4 sp sp PROPN dti-1409 314 5 , , PUNCT dti-1409 314 6 sonntag sonntag NOUN dti-1409 314 7 ls ls PROPN dti-1409 314 8 , , PUNCT dti-1409 314 9 noble noble ADJ dti-1409 314 10 c c NOUN dti-1409 314 11 , , PUNCT dti-1409 314 12 et et PROPN dti-1409 314 13 al al PROPN dti-1409 314 14 . . PUNCT dti-1409 315 1 small small ADJ dti-1409 315 2 molecule molecule NOUN dti-1409 315 3 inhibitors inhibitor NOUN dti-1409 315 4 that that PRON dti-1409 315 5 selectively selectively ADV dti-1409 315 6 block block VERB dti-1409 315 7 dengue dengue NOUN dti-1409 315 8 virus virus NOUN dti-1409 315 9 methyltransferase methyltransferase NOUN dti-1409 315 10 . . PUNCT dti-1409 316 1 j j PROPN dti-1409 316 2 biol biol PROPN dti-1409 316 3 chem chem NOUN dti-1409 316 4 . . PUNCT dti-1409 317 1 2011;286(8):6233–6240 2011;286(8):6233–6240 NUM dti-1409 317 2 . . NOUN dti-1409 317 3 5 5 NUM dti-1409 317 4 . . X dti-1409 317 5 kemenkes kemenkes PROPN dti-1409 317 6 ri ri PROPN dti-1409 317 7 . . PUNCT dti-1409 318 1 demam demam PROPN dti-1409 318 2 berdarah berdarah PROPN dti-1409 318 3 dengue dengue PROPN dti-1409 318 4 di di PROPN dti-1409 318 5 indonesia indonesia PROPN dti-1409 318 6 tahun tahun PROPN dti-1409 318 7 1986–2009 1986–2009 NUM dti-1409 318 8 . . PUNCT dti-1409 319 1 bul bul PROPN dti-1409 319 2 jendela jendela PROPN dti-1409 319 3 epidemiol epidemiol PROPN dti-1409 319 4 . . PUNCT dti-1409 320 1 2010;2:1–14 2010;2:1–14 X dti-1409 320 2 . . PROPN dti-1409 320 3 6 6 NUM dti-1409 320 4 . . PUNCT dti-1409 320 5 hirschler hirschler PROPN dti-1409 320 6 b b PROPN dti-1409 320 7 , , PUNCT dti-1409 320 8 regan regan PROPN dti-1409 320 9 j. j. PROPN dti-1409 320 10 world world PROPN dti-1409 320 11 ’s ’s PART dti-1409 320 12 first first ADJ dti-1409 320 13 dengue dengue NOUN dti-1409 320 14 vaccine vaccine NOUN dti-1409 320 15 beats beat VERB dti-1409 320 16 three three NUM dti-1409 320 17 virus virus NOUN dti-1409 320 18 strains strain VERB dti-1409 320 19 . . PUNCT dti-1409 321 1 reuters reuters PROPN dti-1409 321 2 , , PUNCT dti-1409 321 3 london london PROPN dti-1409 321 4 ; ; PUNCT dti-1409 321 5 2012 2012 NUM dti-1409 321 6 . . PUNCT dti-1409 322 1 7 7 X dti-1409 322 2 . . X dti-1409 322 3 halstead halstead PROPN dti-1409 322 4 sb sb PROPN dti-1409 322 5 , , PUNCT dti-1409 322 6 nimmannitya nimmannitya PROPN dti-1409 322 7 s s PROPN dti-1409 322 8 , , PUNCT dti-1409 322 9 cohen cohen PROPN dti-1409 322 10 sn sn PROPN dti-1409 322 11 . . PUNCT dti-1409 323 1 observations observation NOUN dti-1409 323 2 related relate VERB dti-1409 323 3 to to ADP dti-1409 323 4 pathogenesis pathogenesis NOUN dti-1409 323 5 of of ADP dti-1409 323 6 dengue dengue NOUN dti-1409 323 7 hemorrhagic hemorrhagic NOUN dti-1409 323 8 fever fever NOUN dti-1409 323 9 . . PUNCT dti-1409 324 1 iv iv X dti-1409 324 2 . . PUNCT dti-1409 324 3 relation relation NOUN dti-1409 324 4 of of ADP dti-1409 324 5 disease disease NOUN dti-1409 324 6 severity severity NOUN dti-1409 324 7 to to PART dti-1409 324 8 antibody antibody NOUN dti-1409 324 9 response response NOUN dti-1409 324 10 and and CCONJ dti-1409 324 11 virus virus NOUN dti-1409 324 12 recovered recover VERB dti-1409 324 13 . . PUNCT dti-1409 325 1 yale yale PROPN dti-1409 325 2 j j PROPN dti-1409 325 3 biol biol PROPN dti-1409 325 4 med me VERB dti-1409 325 5 . . PUNCT dti-1409 326 1 1970;42(5):311–328 1970;42(5):311–328 NUM dti-1409 326 2 . . NOUN dti-1409 326 3 8 8 NUM dti-1409 326 4 . . X dti-1409 326 5 kliks kliks PROPN dti-1409 326 6 sc sc PROPN dti-1409 326 7 , , PUNCT dti-1409 326 8 nimmanitya nimmanitya NOUN dti-1409 326 9 s s NOUN dti-1409 326 10 , , PUNCT dti-1409 326 11 nisalak nisalak ADJ dti-1409 326 12 a a PRON dti-1409 326 13 , , PUNCT dti-1409 326 14 burke burke PROPN dti-1409 326 15 ds ds PROPN dti-1409 326 16 . . PROPN dti-1409 326 17 evidence evidence NOUN dti-1409 326 18 that that SCONJ dti-1409 326 19 maternal maternal ADJ dti-1409 326 20 dengue dengue NOUN dti-1409 326 21 antibodies antibody NOUN dti-1409 326 22 are be AUX dti-1409 326 23 important important ADJ dti-1409 326 24 in in ADP dti-1409 326 25 the the DET dti-1409 326 26 development development NOUN dti-1409 326 27 of of ADP dti-1409 326 28 dengue dengue NOUN dti-1409 326 29 hemorrhagic hemorrhagic NOUN dti-1409 326 30 fever fever NOUN dti-1409 326 31 in in ADP dti-1409 326 32 infants infant NOUN dti-1409 326 33 . . PUNCT dti-1409 327 1 am be AUX dti-1409 327 2 j j PROPN dti-1409 327 3 trop trop X dti-1409 327 4 med med PROPN dti-1409 327 5 hyg hyg PROPN dti-1409 327 6 . . PUNCT dti-1409 328 1 1988;38(2):411–419 1988;38(2):411–419 NUM dti-1409 328 2 . . NOUN dti-1409 329 1 9 9 NUM dti-1409 329 2 . . X dti-1409 329 3 morrey morrey PROPN dti-1409 329 4 jd jd PROPN dti-1409 329 5 , , PUNCT dti-1409 329 6 smee smee PROPN dti-1409 329 7 df df PROPN dti-1409 329 8 , , PUNCT dti-1409 329 9 sidwell sidwell PROPN dti-1409 329 10 rw rw PROPN dti-1409 329 11 , , PUNCT dti-1409 329 12 tseng tseng PROPN dti-1409 329 13 c. c. PROPN dti-1409 329 14 identification identification NOUN dti-1409 329 15 of of ADP dti-1409 329 16 active active ADJ dti-1409 329 17 antiviral antiviral ADJ dti-1409 329 18 compounds compound NOUN dti-1409 329 19 against against ADP dti-1409 329 20 a a DET dti-1409 329 21 new new PROPN dti-1409 329 22 york york PROPN dti-1409 329 23 isolate isolate PROPN dti-1409 329 24 of of ADP dti-1409 329 25 west west PROPN dti-1409 329 26 nile nile PROPN dti-1409 329 27 virus virus PROPN dti-1409 329 28 . . PUNCT dti-1409 330 1 antiviral antiviral ADJ dti-1409 330 2 res re NOUN dti-1409 330 3 . . PUNCT dti-1409 330 4 2002 2002 NUM dti-1409 330 5 ; ; PUNCT dti-1409 330 6 55(1):107–116 55(1):107–116 PROPN dti-1409 330 7 . . PUNCT dti-1409 331 1 10 10 NUM dti-1409 331 2 . . PUNCT dti-1409 332 1 puig puig NOUN dti-1409 332 2 - - PUNCT dti-1409 332 3 basagoiti basagoiti PROPN dti-1409 332 4 f f NOUN dti-1409 332 5 , , PUNCT dti-1409 332 6 tilgner tilgner ADP dti-1409 332 7 m m PROPN dti-1409 332 8 , , PUNCT dti-1409 332 9 forshey forshey PROPN dti-1409 332 10 bm bm PROPN dti-1409 332 11 , , PUNCT dti-1409 332 12 et et PROPN dti-1409 332 13 al al PROPN dti-1409 332 14 . . PUNCT dti-1409 333 1 triaryl triaryl PROPN dti-1409 333 2 pyrazoline pyrazoline PROPN dti-1409 333 3 compound compound PROPN dti-1409 333 4 inhibits inhibit VERB dti-1409 333 5 flavivirus flavivirus PROPN dti-1409 333 6 rna rna NOUN dti-1409 333 7 replication replication NOUN dti-1409 333 8 . . PUNCT dti-1409 334 1 antimicrob antimicrob PROPN dti-1409 334 2 agents agents PROPN dti-1409 334 3 chemother chemother PROPN dti-1409 334 4 . . PUNCT dti-1409 335 1 2006;50(4 2006;50(4 NUM dti-1409 335 2 ): ): PUNCT dti-1409 335 3 1320–1329 1320–1329 NUM dti-1409 335 4 . . PUNCT dti-1409 336 1 11 11 NUM dti-1409 336 2 . . PUNCT dti-1409 337 1 knox knox PROPN dti-1409 337 2 je je PROPN dti-1409 337 3 , , PUNCT dti-1409 337 4 ma ma PROPN dti-1409 337 5 nl nl PROPN dti-1409 337 6 , , PUNCT dti-1409 337 7 yin yin PROPN dti-1409 337 8 z z PROPN dti-1409 337 9 , , PUNCT dti-1409 337 10 et et PROPN dti-1409 337 11 al al PROPN dti-1409 337 12 . . PROPN dti-1409 337 13 peptide peptide ADJ dti-1409 337 14 inhibitors inhibitor NOUN dti-1409 337 15 of of ADP dti-1409 337 16 west west PROPN dti-1409 337 17 nile nile PROPN dti-1409 337 18 ns3 ns3 PROPN dti-1409 337 19 protease protease NOUN dti-1409 337 20 : : PUNCT dti-1409 337 21 sar sar PROPN dti-1409 337 22 study study NOUN dti-1409 337 23 of of ADP dti-1409 337 24 tetrapeptide tetrapeptide ADJ dti-1409 337 25 aldehyde aldehyde NOUN dti-1409 337 26 inhibitors inhibitor NOUN dti-1409 337 27 . . PUNCT dti-1409 338 1 j j PROPN dti-1409 338 2 med med PROPN dti-1409 338 3 chem chem NOUN dti-1409 338 4 . . PUNCT dti-1409 339 1 2006;49(22):6585–6590 2006;49(22):6585–6590 NUM dti-1409 339 2 . . PUNCT dti-1409 340 1 12 12 NUM dti-1409 340 2 . . PUNCT dti-1409 341 1 leung leung PROPN dti-1409 341 2 d d PROPN dti-1409 341 3 , , PUNCT dti-1409 341 4 schroder schroder PROPN dti-1409 341 5 k k PROPN dti-1409 341 6 , , PUNCT dti-1409 341 7 white white PROPN dti-1409 341 8 h h NOUN dti-1409 341 9 , , PUNCT dti-1409 341 10 et et PROPN dti-1409 341 11 al al PROPN dti-1409 341 12 . . PUNCT dti-1409 341 13 activity activity NOUN dti-1409 341 14 of of ADP dti-1409 341 15 recombinant recombinant ADJ dti-1409 341 16 dengue dengue NOUN dti-1409 341 17 2 2 NUM dti-1409 341 18 virus virus NOUN dti-1409 341 19 ns3 ns3 NOUN dti-1409 341 20 protease protease NOUN dti-1409 341 21 in in ADP dti-1409 341 22 the the DET dti-1409 341 23 presence presence NOUN dti-1409 341 24 of of ADP dti-1409 341 25 a a DET dti-1409 341 26 truncated truncate VERB dti-1409 341 27 ns2b ns2b PROPN dti-1409 341 28 co co NOUN dti-1409 341 29 - - NOUN dti-1409 341 30 factor factor NOUN dti-1409 341 31 , , PUNCT dti-1409 341 32 small small ADJ dti-1409 341 33 peptide peptide NOUN dti-1409 341 34 substrates substrate NOUN dti-1409 341 35 , , PUNCT dti-1409 341 36 and and CCONJ dti-1409 341 37 inhibitors inhibitor NOUN dti-1409 341 38 . . PUNCT dti-1409 342 1 j j PROPN dti-1409 342 2 biol biol PROPN dti-1409 342 3 chem chem NOUN dti-1409 342 4 . . PUNCT dti-1409 343 1 2001;276(49):45762–45771 2001;276(49):45762–45771 NUM dti-1409 343 2 . . X dti-1409 343 3 13 13 NUM dti-1409 343 4 . . PUNCT dti-1409 344 1 whitby whitby PROPN dti-1409 344 2 k k PROPN dti-1409 344 3 , , PUNCT dti-1409 344 4 pierson pierson PROPN dti-1409 344 5 tc tc PROPN dti-1409 344 6 , , PUNCT dti-1409 344 7 geiss geiss PROPN dti-1409 344 8 b b PROPN dti-1409 344 9 , , PUNCT dti-1409 344 10 et et PROPN dti-1409 344 11 al al PROPN dti-1409 344 12 . . PROPN dti-1409 344 13 castanospermine castanospermine PROPN dti-1409 344 14 , , PUNCT dti-1409 344 15 a a DET dti-1409 344 16 potent potent ADJ dti-1409 344 17 inhibitor inhibitor NOUN dti-1409 344 18 of of ADP dti-1409 344 19 dengue dengue NOUN dti-1409 344 20 virus virus NOUN dti-1409 344 21 infection infection NOUN dti-1409 344 22 in in ADP dti-1409 344 23 vitro vitro X dti-1409 344 24 and and CCONJ dti-1409 344 25 in in ADP dti-1409 344 26 vivo vivo NOUN dti-1409 344 27 . . PUNCT dti-1409 345 1 j j PROPN dti-1409 345 2 virol virol PROPN dti-1409 345 3 . . PUNCT dti-1409 346 1 2005;79(14):8698–8706 2005;79(14):8698–8706 X dti-1409 346 2 . . PROPN dti-1409 346 3 14 14 NUM dti-1409 346 4 . . PUNCT dti-1409 347 1 wu wu PROPN dti-1409 347 2 s s PROPN dti-1409 347 3 - - PUNCT dti-1409 347 4 f f PROPN dti-1409 347 5 , , PUNCT dti-1409 347 6 lee lee PROPN dti-1409 347 7 c c PROPN dti-1409 347 8 - - PUNCT dti-1409 347 9 j j PROPN dti-1409 347 10 , , PUNCT dti-1409 347 11 liao liao PROPN dti-1409 347 12 c c PROPN dti-1409 347 13 - - PUNCT dti-1409 347 14 l l NOUN dti-1409 347 15 , , PUNCT dti-1409 347 16 dwek dwek PROPN dti-1409 347 17 ra ra PROPN dti-1409 347 18 , , PUNCT dti-1409 347 19 zitzmann zitzmann PROPN dti-1409 347 20 n n CCONJ dti-1409 347 21 , , PUNCT dti-1409 347 22 lin lin PROPN dti-1409 347 23 y y PROPN dti-1409 347 24 - - PUNCT dti-1409 347 25 l. l. PROPN dti-1409 347 26 antiviral antiviral ADJ dti-1409 347 27 effects effect NOUN dti-1409 347 28 of of ADP dti-1409 347 29 an an DET dti-1409 347 30 iminosugar iminosugar NOUN dti-1409 347 31 derivative derivative NOUN dti-1409 347 32 on on ADP dti-1409 347 33 flavivirus flavivirus ADJ dti-1409 347 34 infections infection NOUN dti-1409 347 35 . . PUNCT dti-1409 348 1 j j PROPN dti-1409 348 2 virol virol NOUN dti-1409 348 3 . . PUNCT dti-1409 349 1 2002;76(8):3596–3604 2002;76(8):3596–3604 NUM dti-1409 349 2 . . PUNCT dti-1409 350 1 15 15 NUM dti-1409 350 2 . . PUNCT dti-1409 350 3 chu chu PROPN dti-1409 350 4 jj jj PROPN dti-1409 350 5 , , PUNCT dti-1409 350 6 yang yang PROPN dti-1409 350 7 pl pl PROPN dti-1409 350 8 . . PROPN dti-1409 350 9 c c NOUN dti-1409 350 10 - - PUNCT dti-1409 350 11 src src NOUN dti-1409 350 12 protein protein NOUN dti-1409 350 13 kinase kinase PROPN dti-1409 350 14 inhibitors inhibitor NOUN dti-1409 350 15 block block VERB dti-1409 350 16 assembly assembly NOUN dti-1409 350 17 and and CCONJ dti-1409 350 18 maturation maturation NOUN dti-1409 350 19 of of ADP dti-1409 350 20 dengue dengue NOUN dti-1409 350 21 virus virus NOUN dti-1409 350 22 . . PUNCT dti-1409 351 1 proc proc PROPN dti-1409 351 2 natl natl PROPN dti-1409 351 3 acad acad PROPN dti-1409 351 4 sci sci PROPN dti-1409 351 5 u u PROPN dti-1409 351 6 s s PART dti-1409 351 7 a. a. NOUN dti-1409 351 8 2007;104(9):3520–3525 2007;104(9):3520–3525 NUM dti-1409 351 9 . . PUNCT dti-1409 352 1 16 16 NUM dti-1409 352 2 . . PUNCT dti-1409 353 1 kimura kimura NOUN dti-1409 353 2 - - PUNCT dti-1409 353 3 kuroda kuroda PROPN dti-1409 353 4 j j PROPN dti-1409 353 5 , , PUNCT dti-1409 353 6 yasui yasui PROPN dti-1409 353 7 k. k. PROPN dti-1409 353 8 protection protection NOUN dti-1409 353 9 of of ADP dti-1409 353 10 mice mouse NOUN dti-1409 353 11 against against ADP dti-1409 353 12 japanese japanese ADJ dti-1409 353 13 encephalitis encephalitis ADJ dti-1409 353 14 virus virus NOUN dti-1409 353 15 by by ADP dti-1409 353 16 passive passive ADJ dti-1409 353 17 administration administration NOUN dti-1409 353 18 with with ADP dti-1409 353 19 monoclonal monoclonal NOUN dti-1409 353 20 antibodies antibodie VERB dti-1409 353 21 . . PUNCT dti-1409 354 1 j j PROPN dti-1409 354 2 immunol immunol NOUN dti-1409 354 3 . . PUNCT dti-1409 355 1 1988;141(10 1988;141(10 NUM dti-1409 355 2 ): ): PUNCT dti-1409 355 3 3606–3610 3606–3610 NUM dti-1409 355 4 . . PUNCT dti-1409 356 1 17 17 NUM dti-1409 356 2 . . PUNCT dti-1409 357 1 shimoni shimoni PROPN dti-1409 357 2 z z PROPN dti-1409 357 3 , , PUNCT dti-1409 357 4 niven niven PROPN dti-1409 357 5 mj mj PROPN dti-1409 357 6 , , PUNCT dti-1409 357 7 pitlick pitlick PROPN dti-1409 357 8 s s PROPN dti-1409 357 9 , , PUNCT dti-1409 357 10 bulvik bulvik PROPN dti-1409 357 11 s. s. PROPN dti-1409 357 12 treatment treatment PROPN dti-1409 357 13 of of ADP dti-1409 357 14 west west PROPN dti-1409 357 15 nile nile PROPN dti-1409 357 16 virus virus PROPN dti-1409 357 17 encephalitis encephalitis PROPN dti-1409 357 18 with with ADP dti-1409 357 19 intravenous intravenous ADJ dti-1409 357 20 immunoglobulin immunoglobulin NOUN dti-1409 357 21 . . PUNCT dti-1409 358 1 emerg emerg PROPN dti-1409 358 2 infect infect PROPN dti-1409 358 3 dis dis PROPN dti-1409 358 4 . . PUNCT dti-1409 359 1 2001;7(4):759 2001;7(4):759 X dti-1409 359 2 . . NOUN dti-1409 359 3 18 18 NUM dti-1409 359 4 . . PUNCT dti-1409 359 5 liao liao PROPN dti-1409 359 6 m m PROPN dti-1409 359 7 , , PUNCT dti-1409 359 8 kielian kielian PROPN dti-1409 359 9 m. m. NOUN dti-1409 359 10 domain domain PROPN dti-1409 359 11 iii iii PROPN dti-1409 359 12 from from ADP dti-1409 359 13 class class NOUN dti-1409 359 14 ii ii NOUN dti-1409 359 15 fusion fusion NOUN dti-1409 359 16 proteins protein NOUN dti-1409 359 17 functions function NOUN dti-1409 359 18 as as ADP dti-1409 359 19 a a DET dti-1409 359 20 dominant dominant ADJ dti-1409 359 21 - - PUNCT dti-1409 359 22 negative negative ADJ dti-1409 359 23 inhibitor inhibitor NOUN dti-1409 359 24 of of ADP dti-1409 359 25 virus virus NOUN dti-1409 359 26 membrane membrane NOUN dti-1409 359 27 fusion fusion NOUN dti-1409 359 28 . . PUNCT dti-1409 360 1 j j PROPN dti-1409 360 2 cell cell PROPN dti-1409 360 3 biol biol PROPN dti-1409 360 4 . . PUNCT dti-1409 361 1 2005;171(1 2005;171(1 NUM dti-1409 361 2 ): ): PUNCT dti-1409 362 1 111–120 111–120 NUM dti-1409 362 2 . . PUNCT dti-1409 363 1 19 19 NUM dti-1409 363 2 . . PUNCT dti-1409 363 3 bai bai PROPN dti-1409 363 4 f f PROPN dti-1409 363 5 , , PUNCT dti-1409 363 6 town town NOUN dti-1409 363 7 t t PROPN dti-1409 363 8 , , PUNCT dti-1409 363 9 pradhan pradhan PROPN dti-1409 363 10 d d PROPN dti-1409 363 11 , , PUNCT dti-1409 363 12 et et PROPN dti-1409 363 13 al al PROPN dti-1409 363 14 . . PUNCT dti-1409 364 1 antiviral antiviral ADJ dti-1409 364 2 peptides peptide NOUN dti-1409 364 3 targeting target VERB dti-1409 364 4 the the DET dti-1409 364 5 west west PROPN dti-1409 364 6 nile nile PROPN dti-1409 364 7 virus virus PROPN dti-1409 364 8 envelope envelope NOUN dti-1409 364 9 protein protein NOUN dti-1409 364 10 . . PUNCT dti-1409 365 1 j j PROPN dti-1409 365 2 virol virol PROPN dti-1409 365 3 . . PUNCT dti-1409 366 1 2007;81(4):2047–2055 2007;81(4):2047–2055 NOUN dti-1409 366 2 . . PUNCT dti-1409 367 1 20 20 NUM dti-1409 367 2 . . PUNCT dti-1409 367 3 marks marks PROPN dti-1409 367 4 rm rm PROPN dti-1409 367 5 , , PUNCT dti-1409 367 6 lu lu PROPN dti-1409 367 7 h h NOUN dti-1409 367 8 , , PUNCT dti-1409 367 9 sundaresan sundaresan ADJ dti-1409 367 10 r r NOUN dti-1409 367 11 , , PUNCT dti-1409 367 12 et et PROPN dti-1409 367 13 al al PROPN dti-1409 367 14 . . PUNCT dti-1409 368 1 probing probe VERB dti-1409 368 2 the the DET dti-1409 368 3 interaction interaction NOUN dti-1409 368 4 of of ADP dti-1409 368 5 dengue dengue NOUN dti-1409 368 6 virus virus NOUN dti-1409 368 7 envelope envelope NOUN dti-1409 368 8 protein protein NOUN dti-1409 368 9 with with ADP dti-1409 368 10 heparin heparin NOUN dti-1409 368 11 : : PUNCT dti-1409 368 12 assessment assessment NOUN dti-1409 368 13 of of ADP dti-1409 368 14 glycosaminoglycan glycosaminoglycan ADJ dti-1409 368 15 - - PUNCT dti-1409 368 16 derived derive VERB dti-1409 368 17 inhibitors inhibitor NOUN dti-1409 368 18 . . PUNCT dti-1409 369 1 j j PROPN dti-1409 369 2 med med PROPN dti-1409 369 3 chem chem NOUN dti-1409 369 4 . . PUNCT dti-1409 370 1 2001;44(13):2178–2187 2001;44(13):2178–2187 X dti-1409 370 2 . . PROPN dti-1409 370 3 21 21 NUM dti-1409 370 4 . . PUNCT dti-1409 370 5 yennamalli yennamalli NOUN dti-1409 370 6 r r NOUN dti-1409 370 7 , , PUNCT dti-1409 370 8 subbarao subbarao NOUN dti-1409 370 9 n n CCONJ dti-1409 370 10 , , PUNCT dti-1409 370 11 kampmann kampmann PROPN dti-1409 370 12 t t PROPN dti-1409 370 13 , , PUNCT dti-1409 370 14 mcgeary mcgeary ADJ dti-1409 370 15 rp rp NOUN dti-1409 370 16 , , PUNCT dti-1409 370 17 young young ADJ dti-1409 370 18 pr pr NOUN dti-1409 370 19 , , PUNCT dti-1409 370 20 kobe kobe PROPN dti-1409 370 21 b. b. PROPN dti-1409 370 22 identification identification NOUN dti-1409 370 23 of of ADP dti-1409 370 24 novel novel ADJ dti-1409 370 25 target target NOUN dti-1409 370 26 sites site NOUN dti-1409 370 27 and and CCONJ dti-1409 370 28 an an DET dti-1409 370 29 inhibitor inhibitor NOUN dti-1409 370 30 of of ADP dti-1409 370 31 the the DET dti-1409 370 32 dengue dengue NOUN dti-1409 370 33 virus virus NOUN dti-1409 370 34 e e NOUN dti-1409 370 35 protein protein NOUN dti-1409 370 36 . . PUNCT dti-1409 371 1 j j PROPN dti-1409 371 2 comput comput PROPN dti-1409 371 3 aided aid VERB dti-1409 371 4 mol mol ADP dti-1409 371 5 des des PROPN dti-1409 371 6 . . PROPN dti-1409 371 7 2009;23(6):333–341 2009;23(6):333–341 NUM dti-1409 371 8 . . PUNCT dti-1409 372 1 22 22 NUM dti-1409 372 2 . . PUNCT dti-1409 373 1 poh poh PROPN dti-1409 373 2 mk mk PROPN dti-1409 373 3 , , PUNCT dti-1409 373 4 yip yip PROPN dti-1409 373 5 a a PROPN dti-1409 373 6 , , PUNCT dti-1409 373 7 zhang zhang PROPN dti-1409 373 8 s s PROPN dti-1409 373 9 , , PUNCT dti-1409 373 10 et et PROPN dti-1409 373 11 al al PROPN dti-1409 373 12 . . PUNCT dti-1409 374 1 a a DET dti-1409 374 2 small small ADJ dti-1409 374 3 molecule molecule NOUN dti-1409 374 4 fusion fusion NOUN dti-1409 374 5 inhibitor inhibitor NOUN dti-1409 374 6 of of ADP dti-1409 374 7 dengue dengue NOUN dti-1409 374 8 virus virus NOUN dti-1409 374 9 . . PUNCT dti-1409 375 1 antiviral antiviral ADJ dti-1409 375 2 res re NOUN dti-1409 375 3 . . PUNCT dti-1409 376 1 2009;84(3):260–266 2009;84(3):260–266 X dti-1409 376 2 . . PROPN dti-1409 376 3 23 23 NUM dti-1409 376 4 . . PUNCT dti-1409 377 1 kampmann kampmann PROPN dti-1409 377 2 t t PROPN dti-1409 377 3 , , PUNCT dti-1409 377 4 yennamalli yennamalli NOUN dti-1409 377 5 r r PROPN dti-1409 377 6 , , PUNCT dti-1409 377 7 campbell campbell PROPN dti-1409 377 8 p p PROPN dti-1409 377 9 , , PUNCT dti-1409 377 10 et et PROPN dti-1409 377 11 al al PROPN dti-1409 377 12 . . PROPN dti-1409 378 1 in in ADP dti-1409 378 2 silico silico NOUN dti-1409 378 3 screening screen VERB dti-1409 378 4 of of ADP dti-1409 378 5 small small ADJ dti-1409 378 6 molecule molecule NOUN dti-1409 378 7 libraries library NOUN dti-1409 378 8 using use VERB dti-1409 378 9 the the DET dti-1409 378 10 dengue dengue NOUN dti-1409 378 11 virus virus NOUN dti-1409 378 12 envelope envelope NOUN dti-1409 378 13 e e NOUN dti-1409 378 14 protein protein NOUN dti-1409 378 15 has have AUX dti-1409 378 16 identified identify VERB dti-1409 378 17 compounds compound NOUN dti-1409 378 18 with with ADP dti-1409 378 19 antiviral antiviral ADJ dti-1409 378 20 activity activity NOUN dti-1409 378 21 against against ADP dti-1409 378 22 multiple multiple ADJ dti-1409 378 23 flaviviruses flavivirus NOUN dti-1409 378 24 . . PUNCT dti-1409 379 1 antiviral antiviral ADJ dti-1409 379 2 res re NOUN dti-1409 379 3 . . PUNCT dti-1409 380 1 2009;84(3):234–241 2009;84(3):234–241 X dti-1409 380 2 . . PUNCT dti-1409 380 3 24 24 NUM dti-1409 380 4 . . PUNCT dti-1409 380 5 reddy reddy PROPN dti-1409 380 6 as as ADP dti-1409 380 7 , , PUNCT dti-1409 380 8 pati pati PROPN dti-1409 380 9 sp sp PROPN dti-1409 380 10 , , PUNCT dti-1409 380 11 kumar kumar PROPN dti-1409 380 12 pp pp PROPN dti-1409 380 13 , , PUNCT dti-1409 380 14 pradeep pradeep PROPN dti-1409 380 15 hn hn PROPN dti-1409 380 16 , , PUNCT dti-1409 380 17 sastry sastry PROPN dti-1409 380 18 gn gn PROPN dti-1409 380 19 . . PROPN dti-1409 380 20 virtual virtual ADJ dti-1409 380 21 screening screening NOUN dti-1409 380 22 in in ADP dti-1409 380 23 drug drug NOUN dti-1409 380 24 discovery discovery NOUN dti-1409 380 25 — — PUNCT dti-1409 380 26 a a DET dti-1409 380 27 computational computational ADJ dti-1409 380 28 perspective perspective NOUN dti-1409 380 29 . . PUNCT dti-1409 381 1 curr curr PROPN dti-1409 381 2 protein protein PROPN dti-1409 381 3 pept pept PROPN dti-1409 381 4 sci sci PROPN dti-1409 381 5 . . PUNCT dti-1409 382 1 2007;8(4 2007;8(4 NUM dti-1409 382 2 ): ): PUNCT dti-1409 382 3 329–351 329–351 NUM dti-1409 382 4 . . PUNCT dti-1409 383 1 25 25 NUM dti-1409 383 2 . . PUNCT dti-1409 384 1 modis modis PROPN dti-1409 384 2 y y PROPN dti-1409 384 3 , , PUNCT dti-1409 384 4 ogata ogata PROPN dti-1409 384 5 s s PART dti-1409 384 6 , , PUNCT dti-1409 384 7 clements clements PROPN dti-1409 384 8 d d PROPN dti-1409 384 9 , , PUNCT dti-1409 384 10 harrison harrison PROPN dti-1409 384 11 sc sc PROPN dti-1409 384 12 . . PUNCT dti-1409 385 1 a a DET dti-1409 385 2 ligand ligand NOUN dti-1409 385 3 - - PUNCT dti-1409 385 4 binding bind VERB dti-1409 385 5 pocket pocket NOUN dti-1409 385 6 in in ADP dti-1409 385 7 the the DET dti-1409 385 8 dengue dengue NOUN dti-1409 385 9 virus virus NOUN dti-1409 385 10 envelope envelope NOUN dti-1409 385 11 glycoprotein glycoprotein NOUN dti-1409 385 12 . . PUNCT dti-1409 386 1 proc proc PROPN dti-1409 386 2 natl natl PROPN dti-1409 386 3 acad acad PROPN dti-1409 386 4 sci sci PROPN dti-1409 386 5 u u PROPN dti-1409 386 6 s s NOUN dti-1409 386 7 a. a. NOUN dti-1409 386 8 2003;100(12 2003;100(12 PROPN dti-1409 386 9 ): ): PUNCT dti-1409 386 10 6986–6991 6986–6991 NUM dti-1409 386 11 . . PUNCT dti-1409 387 1 26 26 NUM dti-1409 387 2 . . X dti-1409 387 3 parikesit parikesit NOUN dti-1409 387 4 aa aa PROPN dti-1409 387 5 , , PUNCT dti-1409 387 6 zahroh zahroh NOUN dti-1409 387 7 h h PROPN dti-1409 387 8 , , PUNCT dti-1409 387 9 nugroho nugroho NOUN dti-1409 387 10 as as ADP dti-1409 387 11 , , PUNCT dti-1409 387 12 hapsari hapsari ADJ dti-1409 387 13 a a PRON dti-1409 387 14 , , PUNCT dti-1409 387 15 tambunan tambunan PROPN dti-1409 387 16 usf usf PROPN dti-1409 387 17 . . PUNCT dti-1409 388 1 the the DET dti-1409 388 2     SPACE dti-1409 388 3 computation computation NOUN dti-1409 388 4 of of ADP dti-1409 388 5 cyclic cyclic ADJ dti-1409 388 6 peptide peptide NOUN dti-1409 388 7 with with ADP dti-1409 388 8 prolin prolin PROPN dti-1409 388 9 – – PUNCT dti-1409 388 10 prolin prolin NOUN dti-1409 388 11 bond bond NOUN dti-1409 388 12 as as ADP dti-1409 388 13 fusion fusion NOUN dti-1409 388 14 inhibitor inhibitor NOUN dti-1409 388 15 of of ADP dti-1409 388 16 denv denv NOUN dti-1409 388 17 envelope envelope NOUN dti-1409 388 18 protein protein NOUN dti-1409 388 19 through through ADP dti-1409 388 20 molecular molecular ADJ dti-1409 388 21 docking docking NOUN dti-1409 388 22 and and CCONJ dti-1409 388 23 molecular molecular ADJ dti-1409 388 24 dynamics dynamic NOUN dti-1409 388 25 simulation simulation NOUN dti-1409 388 26 . . PUNCT dti-1409 389 1 in in ADP dti-1409 389 2 : : PUNCT dti-1409 389 3 ugm ugm PROPN dti-1409 389 4 , , PUNCT dti-1409 389 5 ed ed NOUN dti-1409 389 6 . . PUNCT dti-1409 390 1 icbs icbs PROPN dti-1409 390 2 - - PUNCT dti-1409 390 3 ugm ugm PROPN dti-1409 390 4 conference conference NOUN dti-1409 390 5 proceeding proceeding NOUN dti-1409 390 6 . . PUNCT dti-1409 391 1 yogyakarta yogyakarta PROPN dti-1409 391 2 : : PUNCT dti-1409 391 3 faculty faculty NOUN dti-1409 391 4 of of ADP dti-1409 391 5 biology biology NOUN dti-1409 391 6 , , PUNCT dti-1409 391 7 ugm ugm PROPN dti-1409 391 8 ; ; PUNCT dti-1409 391 9 2013:415–421 2013:415–421 PROPN dti-1409 391 10 . . PROPN dti-1409 391 11 27 27 NUM dti-1409 391 12 . . PUNCT dti-1409 392 1 parikesit parikesit NOUN dti-1409 392 2 aa aa PROPN dti-1409 392 3 , , PUNCT dti-1409 392 4 noviardi noviardi NOUN dti-1409 392 5 h h PROPN dti-1409 392 6 , , PUNCT dti-1409 392 7 kerami kerami NOUN dti-1409 392 8 d d PROPN dti-1409 392 9 , , PUNCT dti-1409 392 10 tambunan tambunan PROPN dti-1409 392 11 usf usf PROPN dti-1409 392 12 . . PUNCT dti-1409 393 1 the the DET dti-1409 393 2 complexity complexity NOUN dti-1409 393 3 of of ADP dti-1409 393 4 molecular molecular ADJ dti-1409 393 5 interactions interaction NOUN dti-1409 393 6 and and CCONJ dti-1409 393 7 bindings binding NOUN dti-1409 393 8 between between ADP dti-1409 393 9 cyclic cyclic ADJ dti-1409 393 10 peptide peptide NOUN dti-1409 393 11 and and CCONJ dti-1409 393 12 inhibit inhibit VERB dti-1409 393 13 polymerase polymerase NOUN dti-1409 393 14 a a PRON dti-1409 393 15 and and CCONJ dti-1409 393 16 b1 b1 PROPN dti-1409 393 17 ( ( PUNCT dti-1409 393 18 pac pac PROPN dti-1409 393 19 - - PROPN dti-1409 393 20 pb1n pb1n PROPN dti-1409 393 21 ) ) PUNCT dti-1409 393 22 h1n1 h1n1 NOUN dti-1409 393 23 . . PUNCT dti-1409 394 1 in in ADP dti-1409 394 2 : : PUNCT dti-1409 394 3 9th 9th ADJ dti-1409 394 4 joint joint ADJ dti-1409 394 5 conference conference NOUN dti-1409 394 6 on on ADP dti-1409 394 7 chemistry chemistry NOUN dti-1409 394 8 . . PUNCT dti-1409 395 1 vol vol NOUN dti-1409 395 2 . . PROPN dti-1409 396 1 1 1 NUM dti-1409 396 2 . . X dti-1409 396 3 semarang semarang PROPN dti-1409 396 4 : : PUNCT dti-1409 396 5 unnes unnes PROPN dti-1409 396 6 press press NOUN dti-1409 396 7 ; ; PUNCT dti-1409 397 1 2014:382–385 2014:382–385 NUM dti-1409 397 2 . . PUNCT dti-1409 398 1 28 28 NUM dti-1409 398 2 . . PUNCT dti-1409 399 1 parikesit parikesit NOUN dti-1409 399 2 aa aa PROPN dti-1409 399 3 , , PUNCT dti-1409 399 4 kinanty kinanty PROPN dti-1409 399 5 k k NOUN dti-1409 399 6 , , PUNCT dti-1409 399 7 tambunan tambunan PROPN dti-1409 399 8 usf usf PROPN dti-1409 399 9 . . PUNCT dti-1409 400 1 screening screening NOUN dti-1409 400 2 of of ADP dti-1409 400 3 commercial commercial ADJ dti-1409 400 4 cyclic cyclic ADJ dti-1409 400 5 peptides peptide NOUN dti-1409 400 6 as as ADP dti-1409 400 7 inhibitor inhibitor NOUN dti-1409 400 8 envelope envelope NOUN dti-1409 400 9 protein protein NOUN dti-1409 400 10 dengue dengue NOUN dti-1409 400 11 virus virus NOUN dti-1409 400 12 ( ( PUNCT dti-1409 400 13 denv denv NOUN dti-1409 400 14 ) ) PUNCT dti-1409 400 15 through through ADP dti-1409 400 16 molecular molecular ADJ dti-1409 400 17 docking docking NOUN dti-1409 400 18 and and CCONJ dti-1409 400 19 molecular molecular ADJ dti-1409 400 20 dynamics dynamic NOUN dti-1409 400 21 . . PUNCT dti-1409 401 1 pak pak PROPN dti-1409 401 2 j j PROPN dti-1409 401 3 biol biol PROPN dti-1409 401 4 sci sci PROPN dti-1409 401 5 . . PROPN dti-1409 402 1 2013;16(24):1836–1848 2013;16(24):1836–1848 NUM dti-1409 402 2 . . PROPN dti-1409 403 1 29 29 NUM dti-1409 403 2 . . PUNCT dti-1409 404 1 tambunan tambunan PROPN dti-1409 404 2 usf usf PROPN dti-1409 404 3 , , PUNCT dti-1409 404 4 pratomo pratomo NOUN dti-1409 404 5 h h PROPN dti-1409 404 6 , , PUNCT dti-1409 404 7 parikesit parikesit NOUN dti-1409 404 8 aa aa NOUN dti-1409 404 9 . . PUNCT dti-1409 405 1 modification modification NOUN dti-1409 405 2 of of ADP dti-1409 405 3 kampmann kampmann PROPN dti-1409 405 4 a5 a5 PROPN dti-1409 405 5 as as ADP dti-1409 405 6 potential potential ADJ dti-1409 405 7 fusion fusion NOUN dti-1409 405 8 inhibitor inhibitor NOUN dti-1409 405 9 of of ADP dti-1409 405 10 dengue dengue NOUN dti-1409 405 11 virus virus NOUN dti-1409 405 12 using use VERB dti-1409 405 13 molecular molecular ADJ dti-1409 405 14 docking docking NOUN dti-1409 405 15 and and CCONJ dti-1409 405 16 molecular molecular ADJ dti-1409 405 17 dynamics dynamic NOUN dti-1409 405 18 approach approach NOUN dti-1409 405 19 . . PUNCT dti-1409 406 1 j j PROPN dti-1409 406 2 med med PROPN dti-1409 406 3 sci sci PROPN dti-1409 406 4 . . PUNCT dti-1409 407 1 2013;13(8):621–634 2013;13(8):621–634 PROPN dti-1409 407 2 . . PROPN dti-1409 407 3 30 30 NUM dti-1409 407 4 . . PUNCT dti-1409 408 1 lipinski lipinski PROPN dti-1409 408 2 ca ca PROPN dti-1409 408 3 , , PUNCT dti-1409 408 4 lombardo lombardo PROPN dti-1409 408 5 f f PROPN dti-1409 408 6 , , PUNCT dti-1409 408 7 dominy dominy ADJ dti-1409 408 8 bw bw NOUN dti-1409 408 9 , , PUNCT dti-1409 408 10 feeney feeney PROPN dti-1409 408 11 pj pj PROPN dti-1409 408 12 . . PROPN dti-1409 409 1 experimental experimental ADJ dti-1409 409 2 and and CCONJ dti-1409 409 3 computational computational ADJ dti-1409 409 4 approaches approach NOUN dti-1409 409 5 to to PART dti-1409 409 6 estimate estimate VERB dti-1409 409 7 solubility solubility NOUN dti-1409 409 8 and and CCONJ dti-1409 409 9 permeability permeability NOUN dti-1409 409 10 in in ADP dti-1409 409 11 drug drug NOUN dti-1409 409 12 discovery discovery NOUN dti-1409 409 13 and and CCONJ dti-1409 409 14 development development NOUN dti-1409 409 15 settings setting NOUN dti-1409 409 16 . . PUNCT dti-1409 410 1 adv adv PROPN dti-1409 410 2 drug drug PROPN dti-1409 410 3 deliv deliv PROPN dti-1409 410 4 rev rev VERB dti-1409 410 5 . . PUNCT dti-1409 411 1 1997;23(1–3):3–25 1997;23(1–3):3–25 NUM dti-1409 411 2 . . PUNCT dti-1409 412 1 31 31 NUM dti-1409 412 2 . . PUNCT dti-1409 413 1 vilar vilar PROPN dti-1409 413 2 s s PROPN dti-1409 413 3 , , PUNCT dti-1409 413 4 cozza cozza NOUN dti-1409 413 5 g g NOUN dti-1409 413 6 , , PUNCT dti-1409 413 7 moro moro PROPN dti-1409 413 8 s. s. PROPN dti-1409 413 9 medicinal medicinal PROPN dti-1409 413 10 chemistry chemistry PROPN dti-1409 413 11 and and CCONJ dti-1409 413 12 the the DET dti-1409 413 13 molecular molecular ADJ dti-1409 413 14 operating operating NOUN dti-1409 413 15 environment environment NOUN dti-1409 413 16 ( ( PUNCT dti-1409 413 17 moe moe NOUN dti-1409 413 18 ): ): PUNCT dti-1409 413 19 application application NOUN dti-1409 413 20 of of ADP dti-1409 413 21 qsar qsar NOUN dti-1409 413 22 and and CCONJ dti-1409 413 23 molecular molecular ADJ dti-1409 413 24 docking docking NOUN dti-1409 413 25 to to ADP dti-1409 413 26 drug drug NOUN dti-1409 413 27 discovery discovery NOUN dti-1409 413 28 . . PUNCT dti-1409 414 1 curr curr PROPN dti-1409 414 2 top top ADJ dti-1409 414 3 med med ADJ dti-1409 414 4 chem chem NOUN dti-1409 414 5 . . PUNCT dti-1409 415 1 2008;8(18):1555–1572 2008;8(18):1555–1572 X dti-1409 415 2 . . PUNCT dti-1409 416 1 32 32 NUM dti-1409 416 2 . . PUNCT dti-1409 417 1 tambunan tambunan PROPN dti-1409 417 2 usf usf PROPN dti-1409 417 3 , , PUNCT dti-1409 417 4 rachmania rachmania PROPN dti-1409 417 5 ra ra PROPN dti-1409 417 6 , , PUNCT dti-1409 417 7 parikesit parikesit NOUN dti-1409 417 8 aa aa NOUN dti-1409 417 9 . . PUNCT dti-1409 418 1 in in ADP dti-1409 418 2 silico silico NOUN dti-1409 418 3 modification modification NOUN dti-1409 418 4 of of ADP dti-1409 418 5 oseltamivir oseltamivir PROPN dti-1409 418 6 as as ADP dti-1409 418 7 neuraminidase neuraminidase PROPN dti-1409 418 8 inhibitor inhibitor NOUN dti-1409 418 9 of of ADP dti-1409 418 10 influenza influenza NOUN dti-1409 418 11 a a DET dti-1409 418 12 virus virus NOUN dti-1409 418 13 subtype subtype NOUN dti-1409 418 14 h1n1 h1n1 NOUN dti-1409 418 15 . . PUNCT dti-1409 419 1 j j NOUN dti-1409 419 2     SPACE dti-1409 419 3 biomed biome VERB dti-1409 419 4 res re NOUN dti-1409 419 5 . . PUNCT dti-1409 420 1 2015;29(2):150–159 2015;29(2):150–159 NUM dti-1409 420 2 . . PUNCT dti-1409 420 3 http://www.la-press.com http://www.la-press.com X dti-1409 421 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 AUX dti-1409 421 2 screening screen VERB dti-1409 421 3 analogs analog NOUN dti-1409 421 4 of of ADP dti-1409 421 5 β β X dti-1409 421 6 - - ADJ dti-1409 421 7 og og ADJ dti-1409 421 8 pocket pocket NOUN dti-1409 421 9 binder binder NOUN dti-1409 421 10 49drug 49drug NOUN dti-1409 421 11 target target NOUN dti-1409 421 12 insights insight NOUN dti-1409 421 13 2015:9 2015:9 PRON dti-1409 421 14 33 33 NUM dti-1409 421 15 . . PUNCT dti-1409 422 1 tambunan tambunan PROPN dti-1409 422 2 usf usf PROPN dti-1409 422 3 , , PUNCT dti-1409 422 4 parikesit parikesit NOUN dti-1409 422 5 aa aa NOUN dti-1409 422 6 , , PUNCT dti-1409 422 7 dephinto dephinto PROPN dti-1409 422 8 y y PROPN dti-1409 422 9 , , PUNCT dti-1409 422 10 sipahutar sipahutar ADV dti-1409 422 11 frp frp PROPN dti-1409 422 12 . . PUNCT dti-1409 423 1 computational computational ADJ dti-1409 423 2 design design NOUN dti-1409 423 3 of of ADP dti-1409 423 4 drug drug NOUN dti-1409 423 5 candidates candidate NOUN dti-1409 423 6 for for ADP dti-1409 423 7 influenza influenza NOUN dti-1409 423 8 a a DET dti-1409 423 9 virus virus NOUN dti-1409 423 10 subtype subtype NOUN dti-1409 423 11 h1n1 h1n1 NOUN dti-1409 423 12 by by ADP dti-1409 423 13 inhibiting inhibit VERB dti-1409 423 14 the the DET dti-1409 423 15 viral viral ADJ dti-1409 423 16 neuraminidase-1 neuraminidase-1 NUM dti-1409 423 17 enzyme enzyme NOUN dti-1409 423 18 . . PUNCT dti-1409 424 1 acta acta PROPN dti-1409 424 2 pharm pharm PROPN dti-1409 424 3 . . PUNCT dti-1409 425 1 2014;64(2):157–172 2014;64(2):157–172 NUM dti-1409 425 2 . . PUNCT dti-1409 426 1 34 34 NUM dti-1409 426 2 . . PUNCT dti-1409 426 3 hillisch hillisch PROPN dti-1409 426 4 a a X dti-1409 426 5 , , PUNCT dti-1409 426 6 pineda pineda PROPN dti-1409 426 7 lf lf PROPN dti-1409 426 8 , , PUNCT dti-1409 426 9 hilgenfeld hilgenfeld PROPN dti-1409 426 10 r. r. PROPN dti-1409 426 11 utility utility NOUN dti-1409 426 12 of of ADP dti-1409 426 13 homology homology NOUN dti-1409 426 14 models model NOUN dti-1409 426 15 in in ADP dti-1409 426 16 the the DET dti-1409 426 17 drug drug NOUN dti-1409 426 18 discovery discovery NOUN dti-1409 426 19 process process NOUN dti-1409 426 20 . . PUNCT dti-1409 427 1 drug drug NOUN dti-1409 427 2 discov discov PROPN dti-1409 427 3 today today NOUN dti-1409 427 4 . . PUNCT dti-1409 428 1 2004;9(15):659–669 2004;9(15):659–669 NUM dti-1409 428 2 . . NOUN dti-1409 429 1 35 35 NUM dti-1409 429 2 . . PUNCT dti-1409 429 3 veber veber PROPN dti-1409 429 4 dff dff PROPN dti-1409 429 5 , , PUNCT dti-1409 429 6 johnson johnson PROPN dti-1409 429 7 srr srr PROPN dti-1409 429 8 , , PUNCT dti-1409 429 9 cheng cheng PROPN dti-1409 429 10 h h PROPN dti-1409 429 11 - - PUNCT dti-1409 429 12 y y PROPN dti-1409 429 13 , , PUNCT dti-1409 429 14 smith smith PROPN dti-1409 429 15 brr brr PROPN dti-1409 429 16 , , PUNCT dti-1409 429 17 ward ward PROPN dti-1409 429 18 kww kww PROPN dti-1409 429 19 , , PUNCT dti-1409 429 20 kopple kopple PROPN dti-1409 429 21     SPACE dti-1409 429 22 kdd kdd PROPN dti-1409 429 23 . . PROPN dti-1409 429 24 molecular molecular ADJ dti-1409 429 25 properties property NOUN dti-1409 429 26 that that PRON dti-1409 429 27 influence influence VERB dti-1409 429 28 the the DET dti-1409 429 29 oral oral ADJ dti-1409 429 30 bioavailability bioavailability NOUN dti-1409 429 31 of of ADP dti-1409 429 32 drug drug NOUN dti-1409 429 33 candidates candidate NOUN dti-1409 429 34 . . PUNCT dti-1409 430 1 j j PROPN dti-1409 430 2 med med PROPN dti-1409 430 3 chem chem NOUN dti-1409 430 4 . . PUNCT dti-1409 431 1 2002;45(12):2615–2623 2002;45(12):2615–2623 NUM dti-1409 431 2 . . PUNCT dti-1409 432 1 36 36 NUM dti-1409 432 2 . . PUNCT dti-1409 433 1 benigni benigni PROPN dti-1409 433 2 r r PROPN dti-1409 433 3 , , PUNCT dti-1409 433 4 bossa bossa NOUN dti-1409 433 5 c c PROPN dti-1409 433 6 , , PUNCT dti-1409 433 7 jeliazkova jeliazkova PROPN dti-1409 433 8 n n PRON dti-1409 433 9 , , PUNCT dti-1409 433 10 et et PROPN dti-1409 433 11 al al PROPN dti-1409 433 12 . . PUNCT dti-1409 434 1 the the DET dti-1409 434 2 benigni benigni PROPN dti-1409 434 3 / / SYM dti-1409 434 4 bossa bossa NOUN dti-1409 434 5 rulebase rulebase NOUN dti-1409 434 6 for for ADP dti-1409 434 7 mutagenicity mutagenicity NOUN dti-1409 434 8 and and CCONJ dti-1409 434 9 carcinogenicity carcinogenicity NOUN dti-1409 434 10 — — PUNCT dti-1409 434 11 a a DET dti-1409 434 12 module module NOUN dti-1409 434 13 of of ADP dti-1409 434 14 toxtree toxtree PROPN dti-1409 434 15 . . PUNCT dti-1409 435 1 heal heal VERB dti-1409 435 2 san san PROPN dti-1409 435 3 fr fr PROPN dti-1409 435 4 . . PUNCT dti-1409 436 1 2008 2008 NUM dti-1409 436 2 . . PUNCT dti-1409 437 1 available available ADJ dti-1409 437 2 at at ADP dti-1409 437 3 : : PUNCT dti-1409 437 4 http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/ http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/ PROPN dti-1409 437 5 doc doc PROPN dti-1409 437 6 / / SYM dti-1409 437 7 eur_23241_en.pdf eur_23241_en.pdf ADJ dti-1409 437 8 37 37 NUM dti-1409 437 9 . . PUNCT dti-1409 438 1 tambunan tambunan PROPN dti-1409 438 2 usf usf PROPN dti-1409 438 3 , , PUNCT dti-1409 438 4 parikesit parikesit NOUN dti-1409 438 5 aa aa NOUN dti-1409 438 6 , , PUNCT dti-1409 438 7 ghifari ghifari NOUN dti-1409 438 8 as as ADP dti-1409 438 9 , , PUNCT dti-1409 438 10 satriyanto satriyanto ADP dti-1409 438 11 cp cp PROPN dti-1409 438 12 . . PROPN dti-1409 439 1 in in ADP dti-1409 439 2 silico silico NOUN dti-1409 439 3 identification identification NOUN dti-1409 439 4 of of ADP dti-1409 439 5 2 2 NUM dti-1409 439 6 - - PUNCT dti-1409 439 7 oxo-1,3 oxo-1,3 ADJ dti-1409 439 8 - - PUNCT dti-1409 439 9 thiazolidine thiazolidine NOUN dti-1409 439 10 derivatives derivative NOUN dti-1409 439 11 as as ADP dti-1409 439 12 novel novel ADJ dti-1409 439 13 inhibitors inhibitor NOUN dti-1409 439 14 candidate candidate NOUN dti-1409 439 15 of of ADP dti-1409 439 16 class class PROPN dti-1409 439 17 ii ii PROPN dti-1409 439 18 histone histone PROPN dti-1409 439 19 deacetylase deacetylase PROPN dti-1409 439 20 ( ( PUNCT dti-1409 439 21 hdac hdac PROPN dti-1409 439 22 ) ) PUNCT dti-1409 439 23 in in ADP dti-1409 439 24 cervical cervical ADJ dti-1409 439 25 cancer cancer NOUN dti-1409 439 26 treatment treatment NOUN dti-1409 439 27 . . PUNCT dti-1409 440 1 arab arab PROPN dti-1409 440 2 j j PROPN dti-1409 440 3 chem chem PROPN dti-1409 440 4 . . PUNCT dti-1409 441 1 2014 2014 NUM dti-1409 441 2 . . PUNCT dti-1409 442 1 doi:10.1016 doi:10.1016 PROPN dti-1409 442 2 / / SYM dti-1409 442 3 j.arabjc.2015.07.010 j.arabjc.2015.07.010 PROPN dti-1409 442 4 . . PROPN dti-1409 443 1 38 38 NUM dti-1409 443 2 . . PUNCT dti-1409 444 1 anderson anderson PROPN dti-1409 444 2 ac ac PROPN dti-1409 444 3 . . PROPN dti-1409 444 4 structure structure NOUN dti-1409 444 5 - - PUNCT dti-1409 444 6 based base VERB dti-1409 444 7 functional functional ADJ dti-1409 444 8 design design NOUN dti-1409 444 9 of of ADP dti-1409 444 10 drugs drug NOUN dti-1409 444 11 : : PUNCT dti-1409 444 12 from from ADP dti-1409 444 13 target target NOUN dti-1409 444 14 to to PART dti-1409 444 15 lead lead VERB dti-1409 444 16 compound compound NOUN dti-1409 444 17 . . PUNCT dti-1409 445 1 methods method NOUN dti-1409 445 2 mol mol ADP dti-1409 445 3 biol biol PROPN dti-1409 445 4 . . PUNCT dti-1409 446 1 2012;823:359–366 2012;823:359–366 NUM dti-1409 446 2 . . PUNCT dti-1409 447 1 39 39 NUM dti-1409 447 2 . . PUNCT dti-1409 448 1 verlinde verlinde NOUN dti-1409 448 2 cl cl NOUN dti-1409 448 3 , , PUNCT dti-1409 448 4 hol hol NOUN dti-1409 448 5 wg wg PROPN dti-1409 448 6 . . PUNCT dti-1409 449 1 structure structure NOUN dti-1409 449 2 - - PUNCT dti-1409 449 3 based base VERB dti-1409 449 4 drug drug NOUN dti-1409 449 5 design design NOUN dti-1409 449 6 : : PUNCT dti-1409 449 7 progress progress NOUN dti-1409 449 8 , , PUNCT dti-1409 449 9 results result NOUN dti-1409 449 10 and and CCONJ dti-1409 449 11 challenges challenge NOUN dti-1409 449 12 . . PUNCT dti-1409 450 1 structure structure NOUN dti-1409 450 2 . . PUNCT dti-1409 451 1 1994;2(7):577–587 1994;2(7):577–587 NUM dti-1409 451 2 . . NUM dti-1409 452 1 40 40 NUM dti-1409 452 2 . . PUNCT dti-1409 453 1 hoelder hoelder PROPN dti-1409 453 2 s s PROPN dti-1409 453 3 , , PUNCT dti-1409 453 4 clarke clarke PROPN dti-1409 453 5 pa pa PROPN dti-1409 453 6 , , PUNCT dti-1409 453 7 workman workman NOUN dti-1409 453 8 p. p. NOUN dti-1409 453 9 discovery discovery NOUN dti-1409 453 10 of of ADP dti-1409 453 11 small small ADJ dti-1409 453 12 molecule molecule NOUN dti-1409 453 13 cancer cancer NOUN dti-1409 453 14 drugs drug NOUN dti-1409 453 15 : : PUNCT dti-1409 453 16 successes success NOUN dti-1409 453 17 , , PUNCT dti-1409 453 18 challenges challenge NOUN dti-1409 453 19 and and CCONJ dti-1409 453 20 opportunities opportunity NOUN dti-1409 453 21 . . PUNCT dti-1409 454 1 mol mol ADP dti-1409 454 2 oncol oncol ADJ dti-1409 454 3 . . PUNCT dti-1409 455 1 2012;6(2):155–176 2012;6(2):155–176 NUM dti-1409 455 2 . . NOUN dti-1409 456 1 41 41 NUM dti-1409 456 2 . . PUNCT dti-1409 457 1 irwin irwin PROPN dti-1409 457 2 jj jj PROPN dti-1409 457 3 , , PUNCT dti-1409 457 4 shoichet shoichet NOUN dti-1409 457 5 bk bk PROPN dti-1409 457 6 . . PUNCT dti-1409 457 7 zinc zinc NOUN dti-1409 457 8 — — PUNCT dti-1409 457 9 a a DET dti-1409 457 10 free free ADJ dti-1409 457 11 database database NOUN dti-1409 457 12 of of ADP dti-1409 457 13 commercially commercially ADV dti-1409 457 14 available available ADJ dti-1409 457 15 compounds compound NOUN dti-1409 457 16 for for ADP dti-1409 457 17 virtual virtual ADJ dti-1409 457 18 screening screening NOUN dti-1409 457 19 . . PUNCT dti-1409 458 1 j j PROPN dti-1409 458 2 chem chem PROPN dti-1409 458 3 inf inf PROPN dti-1409 458 4 model model NOUN dti-1409 458 5 . . PUNCT dti-1409 459 1 2005;45(1):177–182 2005;45(1):177–182 NUM dti-1409 459 2 . . NOUN dti-1409 459 3 42 42 NUM dti-1409 459 4 . . PUNCT dti-1409 460 1 dueva dueva PROPN dti-1409 460 2 ev ev PROPN dti-1409 460 3 , , PUNCT dti-1409 460 4 osolodkin osolodkin PROPN dti-1409 460 5 di di PROPN dti-1409 460 6 , , PUNCT dti-1409 460 7 kozlovskaya kozlovskaya PROPN dti-1409 460 8 li li PROPN dti-1409 460 9 , , PUNCT dti-1409 460 10 palyulin palyulin PROPN dti-1409 460 11 va va PROPN dti-1409 460 12 , , PUNCT dti-1409 460 13 pentkovski pentkovski PROPN dti-1409 460 14 vm vm PROPN dti-1409 460 15 , , PUNCT dti-1409 460 16 zefirov zefirov NOUN dti-1409 460 17 ns ns PROPN dti-1409 460 18 . . PUNCT dti-1409 460 19 interaction interaction NOUN dti-1409 460 20 of of ADP dti-1409 460 21 flaviviruses flavivirus NOUN dti-1409 460 22 with with ADP dti-1409 460 23 reproduction reproduction NOUN dti-1409 460 24 inhibitors inhibitor NOUN dti-1409 460 25 binding bind VERB dti-1409 460 26 in in ADP dti-1409 460 27 β β ADJ dti-1409 460 28 - - ADJ dti-1409 460 29 og og ADJ dti-1409 460 30 pocket pocket NOUN dti-1409 460 31 : : PUNCT dti-1409 460 32 insights insight NOUN dti-1409 460 33 from from ADP dti-1409 460 34 molecular molecular ADJ dti-1409 460 35 dynamics dynamic NOUN dti-1409 460 36 simulations simulation NOUN dti-1409 460 37 . . PUNCT dti-1409 461 1 mol mol ADP dti-1409 461 2 inform inform NOUN dti-1409 461 3 . . PUNCT dti-1409 461 4 2014 2014 NUM dti-1409 461 5 ; ; PUNCT dti-1409 462 1 33(10):695–708 33(10):695–708 NUM dti-1409 462 2 . . X dti-1409 463 1 43 43 NUM dti-1409 463 2 . . PUNCT dti-1409 463 3 silva silva NOUN dti-1409 463 4 at at ADP dti-1409 463 5 de de PROPN dti-1409 463 6 a a PROPN dti-1409 463 7 , , PUNCT dti-1409 463 8 chung chung PROPN dti-1409 463 9 mc mc PROPN dti-1409 463 10 , , PUNCT dti-1409 463 11 castro castro PROPN dti-1409 463 12 lf lf PROPN dti-1409 463 13 , , PUNCT dti-1409 463 14 güido güido PROPN dti-1409 463 15 rvc rvc PROPN dti-1409 463 16 , , PUNCT dti-1409 463 17 ferreira ferreira PROPN dti-1409 463 18 ei ei PROPN dti-1409 463 19 . . PROPN dti-1409 463 20 advances advance NOUN dti-1409 463 21 in in ADP dti-1409 463 22 prodrug prodrug NOUN dti-1409 463 23 design design NOUN dti-1409 463 24 . . PUNCT dti-1409 464 1 mini mini PROPN dti-1409 464 2 rev rev PROPN dti-1409 464 3 med med PROPN dti-1409 464 4 chem chem NOUN dti-1409 464 5 . . PUNCT dti-1409 465 1 2005;5:893–914 2005;5:893–914 NUM dti-1409 465 2 . . PUNCT dti-1409 466 1 44 44 NUM dti-1409 466 2 . . PUNCT dti-1409 467 1 hu hu PROPN dti-1409 467 2 l. l. PROPN dti-1409 467 3 prodrug prodrug PROPN dti-1409 467 4 approaches approach NOUN dti-1409 467 5 to to ADP dti-1409 467 6 drug drug NOUN dti-1409 467 7 delivery delivery NOUN dti-1409 467 8 . . PUNCT dti-1409 468 1 in in ADP dti-1409 468 2 : : PUNCT dti-1409 468 3 wang wang PROPN dti-1409 468 4 b b PROPN dti-1409 468 5 , , PUNCT dti-1409 468 6 siahaan siahaan PROPN dti-1409 468 7 tj tj PROPN dti-1409 468 8 , , PUNCT dti-1409 468 9 soltero soltero PROPN dti-1409 468 10     SPACE dti-1409 468 11 r r NOUN dti-1409 468 12 , , PUNCT dti-1409 468 13 eds ed NOUN dti-1409 468 14 . . PUNCT dti-1409 468 15 drug drug NOUN dti-1409 468 16 delivery delivery NOUN dti-1409 468 17 : : PUNCT dti-1409 468 18 principles principle NOUN dti-1409 468 19 and and CCONJ dti-1409 468 20 application application NOUN dti-1409 468 21 . . PUNCT dti-1409 469 1 john john PROPN dti-1409 469 2 wiley wiley PROPN dti-1409 469 3 & & CCONJ dti-1409 469 4 sons sons PROPN dti-1409 469 5 , , PUNCT dti-1409 469 6 inc inc PROPN dti-1409 469 7 , , PUNCT dti-1409 469 8 hoboken hoboken PROPN dti-1409 469 9 , , PUNCT dti-1409 469 10 new new PROPN dti-1409 469 11 jersey jersey PROPN dti-1409 469 12 ; ; PUNCT dti-1409 469 13 2005:125–165 2005:125–165 NOUN dti-1409 469 14 . . PROPN dti-1409 469 15 45 45 NUM dti-1409 469 16 . . PUNCT dti-1409 469 17 han han PROPN dti-1409 469 18 hk hk PROPN dti-1409 469 19 , , PUNCT dti-1409 469 20 amidon amidon PROPN dti-1409 469 21 gl gl PROPN dti-1409 469 22 . . PROPN dti-1409 469 23 targeted target VERB dti-1409 469 24 prodrug prodrug NOUN dti-1409 469 25 design design NOUN dti-1409 469 26 to to PART dti-1409 469 27 optimize optimize VERB dti-1409 469 28 drug drug NOUN dti-1409 469 29 delivery delivery NOUN dti-1409 469 30 . . PUNCT dti-1409 470 1 aaps aap NOUN dti-1409 470 2 pharmsci pharmsci VERB dti-1409 470 3 . . PUNCT dti-1409 471 1 2000;2(1):e6 2000;2(1):e6 NUM dti-1409 471 2 . . PUNCT dti-1409 471 3 http://www.la-press.com http://www.la-press.com X dti-1409 472 1 http://www.la-press.com/drug-target-insights-journal-j23 http://www.la-press.com/drug-target-insights-journal-j23 PROPN dti-1409 472 2 http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/doc/eur_23241_en.pdf http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/doc/eur_23241_en.pdf PROPN dti-1409 472 3 http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/doc/eur_23241_en.pdf http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/doc/eur_23241_en.pdf NOUN