Hierarchical database screenings for HIV-1 reverse transcriptase using a pharmacophore model, rigid docking, solvation docking, and MM-PB/SA

Journal of Medicinal Chemistry

Volumn 48, Issue 7, 2005, Pages 2432-2444

  Wang, Junmei ^a   Kang, Xinshan ^b,c   Kuntz, Irwin D ^b   Kollman, Peter A ^b  

^a TEXAS BIOTECHNOLOGY CORPORATION   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c PTC THERAPEUTICS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1 (2 HYDROXYETHOXYMETHYL) 6 PHENYLTHIOTHYMINE; 1 [(2 HYDROXYETHOXY)METHYL] 6 (PHENYLTHIO)THYMINE; 2 METHYL 3 AMINO 2 PHENYLISOINDOL 1 ONE; 3 [(4,7 DIMETHYL 2 BENZOXAZOLYLMETHYL)AMINO] 5 ETHYL 6 METHYL 2(1H) PYRIDONE; 6 BENZYL 1 BENZYLOXYMETHYL 5 ISOPROPYLURACIL; 6 BENZYL 5 METHYL 2 (CYCLOHEXYLOXY)PYRIMIDIN 4 ONE; 6 CHLORO 4 (2 CYCLOPROPYLVINYL) 3,4 DIHYDRO 4 TRIFLUOROMETHYL 2(1H) QUINAZOLINONE; 6 CHLORO 4 CYCLOPROPYLETHYNYL 3,4 DIHYDRO 4 TRIFLUOROMETHYL 2(1H) QUINAZOLINONE; 9 CHLORO 4,5,6,7 TETRAHYDRO 5 METHYL 6 (3 METHYL 2 BUTENYL)IMIDAZO[4,5,1 JK][1,4]BENZODIAZEPINE 2(1H) THIONE; ANTIRETROVIRUS AGENT; EFAVIRENZ; EMIVIRINE; INOPHYLLUM B; L 73497; LY 73497; MHC 442; N [4 CHLORO 3 (3 METHYL 2 BUTENYLOXY)PHENYL] 2 METHYL 3 FURANCARBOTHIOAMIDE; NEVIRAPINE; NSC 119833; R 14458; R 90385; R 95845; RNA DIRECTED DNA POLYMERASE INHIBITOR; SD 095345; TALVIRALINE; THIAZOLO 3 PHENYLISOINDOL 1 ONE; TIVIRAPINE; TNK 651; TROVIRDINE; UC 10; UC 38; UC 84; UK 129485; UNCLASSIFIED DRUG; UNINDEXED DRUG;

ARTICLE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG SCREENING; DRUG TARGETING; ENZYME INHIBITION; HUMAN IMMUNODEFICIENCY VIRUS 1; HUMAN IMMUNODEFICIENCY VIRUS INFECTION; MOLECULAR DYNAMICS; NONHUMAN; PHARMACOPHORE; SOLVATION; VIRUS INFECTION;

ALLOSTERIC SITE; ANTI-HIV AGENTS; CRYSTALLOGRAPHY, X-RAY; DATABASES, FACTUAL; DRUG DESIGN; HIV-1 REVERSE TRANSCRIPTASE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REVERSE TRANSCRIPTASE INHIBITORS; STATISTICS; THERMODYNAMICS;

EID: 17144414125     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm049606e     Document Type: Article

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