SAR QSAR Environ Res. 1998;8(3-4):273-85.

Automated docking and the search for HIV protease inhibitors.

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Department of Molecular Biology, Scripps Research Institute, La Jolla, CA 92037, USA.

Abstract

This article will discuss the motivations, technologies, and future directions of computational automated docking in the context of the structure-based rational design of HIV-1 protease inhibitors. Docking simulations are widely used for screening of compound libraries to identify new drug leads, employing a simple model for rapid testing of thousands of compounds. Docking simulations are also useful for lead enhancement, using more detailed models to analyze the atomic interactions between inhibitors and target macromolecules. Major advances have been reported in the development of empirical force fields, which now allow assessment of relative binding strength and drug specificity, and extensions of automated docking techniques allow de novo drug design.

PMID:: 9522477; [PubMed - indexed for MEDLINE]

Publication Types, MeSH Terms, Substances, Grant Support

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MeSH Terms

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HIV Protease Inhibitors

Grant Support

P01 GM48870/GM/NIGMS NIH HHS/United States

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