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Computer tools in the discovery of HIV-1 integrase inhibitors.

ABSTRACT: Computer-aided drug design (CADD) methodologies have made great advances and contributed significantly to the discovery and/or optimization of many clinically used drugs in recent years. CADD tools have likewise been applied to the discovery of inhibitors of HIV-1 integrase, a difficult and worthwhile target for the development of efficient anti-HIV drugs. This article reviews the application of CADD tools, including pharmacophore search, quantitative structure-activity relationships, model building of integrase complexed with viral DNA and quantum-chemical studies in the discovery of HIV-1 integrase inhibitors. Different structurally diverse integrase inhibitors have been identified by, or with significant help from, various CADD tools.

SUBMITTER: Liao C

PROVIDER: S-EPMC3413319 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

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Computer tools in the discovery of HIV-1 integrase inhibitors.

Liao Chenzhong C Nicklaus Marc C MC

Future medicinal chemistry 20100701 7

Computer-aided drug design (CADD) methodologies have made great advances and contributed significantly to the discovery and/or optimization of many clinically used drugs in recent years. CADD tools have likewise been applied to the discovery of inhibitors of HIV-1 integrase, a difficult and worthwhile target for the development of efficient anti-HIV drugs. This article reviews the application of CADD tools, including pharmacophore search, quantitative structure-activity relationships, model buil ...[more]

PMID: 21426160

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