In Silico Prediction of SARS Protease Inhibitors by Virtual High Throughput Screening

Overview

Journal Chem Biol Drug Des

Specialties Biochemistry
Pharmacology

Date 2007 Apr 28

PMID 17461975

Citations 6

Authors

Dariusz Plewczynski

Marcin Hoffmann

Marcin von Grotthuss

Krzysztof Ginalski

Leszek Rychewski

Affiliations

Soon will be listed here.

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.

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