FEP-guided selection of bicyclic heterocycles in lead optimization for non-nucleoside inhibitors of HIV-1 reverse transcriptase

Journal of the American Chemical Society

Volumn 128, Issue 48, 2006, Pages 15372-15373

  Kim, Joseph T ^a   Hamilton, Andrew D ^a   Bailey, Christopher M ^b   Domoal, Robert A ^b   Wang, Ligong ^a,b   Anderson, Karen S ^b   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

^b YALE UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EFAVIRENZ; ETRAVIRINE; HETEROCYCLIC COMPOUND; NEVIRAPINE; RNA DIRECTED DNA POLYMERASE; RNA DIRECTED DNA POLYMERASE INHIBITOR;

ANTIVIRAL ACTIVITY; ARTICLE; CHEMICAL REACTION; DRUG BINDING; DRUG CYTOTOXICITY; DRUG STRUCTURE; DRUG SYNTHESIS; ENERGY; HUMAN; HUMAN CELL; HUMAN IMMUNODEFICIENCY VIRUS 1; NONHUMAN;

ANTI-HIV AGENTS; BICYCLO COMPOUNDS, HETEROCYCLIC; DRUG DESIGN; HIV-1 REVERSE TRANSCRIPTASE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NANOSTRUCTURES; REVERSE TRANSCRIPTASE INHIBITORS;

EID: 33845290650     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja066472g     Document Type: Article

References (10)

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4. 6 (20 M) configurations for equilibration and 40 M configurations for averaging. The OPLS-AA force field was used for the protein and OPLS/CM1A for the inhibitors, and the MC/FEP calculations were performed with MCPRO 2.0. Details on the BOMB and FEP calculations can be found in ref 1.
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