Estimation of binding affinities for HEPT and nevirapine analogues with HIV-1 reverse transcriptase via Monte Carlo simulations

Journal of Medicinal Chemistry

Volumn 44, Issue 2, 2001, Pages 145-154

  Rizzo, R C ^a   Tirado Rives, J ^a   Jorgensen, W L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1 [(2 HYDROXYETHOXY)METHYL] 6 (PHENYLTHIO)THYMINE; 1 [(2 HYDROXYETHOXY)METHYL] 6 (PHENYLTHIO)THYMINE DERIVATIVE; EMIVIRINE; NEVIRAPINE; NEVIRAPINE DERIVATIVE; RNA DIRECTED DNA POLYMERASE; RNA DIRECTED DNA POLYMERASE INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING SITE; CRYSTAL STRUCTURE; DRUG BINDING; DRUG EFFICACY; DRUG MECHANISM; DRUG STRUCTURE; ENERGY TRANSFER; ENZYME INHIBITION; HUMAN IMMUNODEFICIENCY VIRUS 1; HUMAN IMMUNODEFICIENCY VIRUS INFECTION; HYDROGEN BOND; HYDROPHOBICITY; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; SYSTEM ANALYSIS; THERMODYNAMICS; VALIDATION PROCESS;

ANTI-HIV AGENTS; HIV-1 REVERSE TRANSCRIPTASE; MODELS, MOLECULAR; MONTE CARLO METHOD; NEVIRAPINE; PROTEIN BINDING; PYRIMIDINONES; REGRESSION ANALYSIS; REVERSE TRANSCRIPTASE INHIBITORS; THERMODYNAMICS; URACIL;

EID: 0035905853     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm000255n     Document Type: Article

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