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. 2006 Feb;16(3):663-7.
doi: 10.1016/j.bmcl.2005.10.038. Epub 2005 Nov 2.

Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase

William L Jorgensen  1 , Juliana Ruiz-Caro, Julian Tirado-Rives, Aravind Basavapathruni, Karen S Anderson, Andrew D Hamilton
Affiliations

Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase

William L Jorgensen et al. Bioorg Med Chem Lett. 2006 Feb.

Abstract

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 microM lead has been optimized rapidly to the 10 nM level.

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