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J Chem Inf Model. 2014 Jan 27;54(1):347-54. doi: 10.1021/ci400587f. Epub 2014 Jan 3.

DiSCuS: an open platform for (not only) virtual screening results management.

Author information

1
Institute of Biochemistry and Biophysics PAS , Pawińskiego 5a, 02-106 Warsaw, Poland.

Abstract

DiSCuS, a "Database System for Compound Selection", has been developed. The primary goal of DiSCuS is to aid researchers in the steps subsequent to generating high-throughput virtual screening (HTVS) results, such as selection of compounds for further study, purchase, or synthesis. To do so, DiSCuS provides (1) a storage facility for ligand-receptor complexes (generated with external programs), (2) a number of tools for validating these complexes, such as scoring functions, potential energy contributions, and med-chem features with ligand similarity estimates, and (3) powerful searching and filtering options with logical operators. DiSCuS supports multiple receptor targets for a single ligand, so it can be used either to evaluate different variants of an active site or for selectivity studies. DiSCuS documentation, installation instructions, and source code can be found at http://discus.ibb.waw.pl .

PMID:
24364790
DOI:
10.1021/ci400587f
[Indexed for MEDLINE]

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