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In silico prediction of SARS protease inhibitors by virtual high throughput screening.

ABSTRACT: A structure-based in silico virtual drug discovery procedure was assessed with severe acute respiratory syndrome coronavirus main protease serving as a case study. First, potential compounds were extracted from protein-ligand complexes selected from Protein Data Bank database based on structural similarity to the target protein. Later, the set of compounds was ranked by docking scores using a Electronic High-Throughput Screening flexible docking procedure to select the most promising molecules. The set of best performing compounds was then used for similarity search over the 1 million entries in the Ligand.Info Meta-Database. Selected molecules having close structural relationship to a 2-methyl-2,4-pentanediol may provide candidate lead compounds toward the development of novel allosteric severe acute respiratory syndrome protease inhibitors.

SUBMITTER: Plewczynski D

PROVIDER: S-EPMC7188353 | biostudies-literature | 2007 Apr

REPOSITORIES: biostudies-literature

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In silico prediction of SARS protease inhibitors by virtual high throughput screening.

Plewczynski Dariusz D Hoffmann Marcin M von Grotthuss Marcin M Ginalski Krzysztof K Rychewski Leszek L

Chemical biology & drug design 20070401 4

A structure-based in silico virtual drug discovery procedure was assessed with severe acute respiratory syndrome coronavirus main protease serving as a case study. First, potential compounds were extracted from protein-ligand complexes selected from Protein Data Bank database based on structural similarity to the target protein. Later, the set of compounds was ranked by docking scores using a Electronic High-Throughput Screening flexible docking procedure to select the most promising molecules. ...[more]

PMID: 17461975

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