Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 16, Issue 3, Pages 663-667Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2005.10.038
Keywords
NNRTI; structure-based drug design; anti-HIV drugs; computer-aided drug design
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Funding
- NIAID NIH HHS [AI 44616] Funding Source: Medline
- NIGMS NIH HHS [GM 35208, GM 32136, GM 49551] Funding Source: Medline
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Design principles are delineated for non-nucleoside inhibitors for HIV-1 reverse transcriptase (NNRTIs). Simultaneous optimization of binding affinity for wild-type RT, tolerance for viral mutations, and physical properties is pursued. Automated lead generation with the growing program BOMB, Monte Carlo simulations with free-energy perturbation theory for lead optimization, and property analysis with QikProp are featured. An initial 30 mu M lead has been optimized rapidly to the 10 nM level. (c) 2005 Elsevier Ltd. All rights reserved.
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