Title of article
Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase
Author/Authors
William L. Jorgensen، نويسنده , , Juliana Ruiz-Caro، نويسنده , , Julian Tirado-Rives، نويسنده , , Aravind Basavapathruni، نويسنده , , Karen S. Anderson، نويسنده , , Andrew D. Hamilton، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
5
From page
663
To page
667
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 μM lead has been optimized rapidly to the 10 nM level.
Keywords
NNRTI , structure-based drug design , Computer-aided drug design , Anti-HIV drugs
Journal title
Bioorganic & Medicinal Chemistry Letters
Serial Year
2006
Journal title
Bioorganic & Medicinal Chemistry Letters
Record number
796436
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