IBB PAS Repository

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

Wójcikowski, Maciej and Zielenkiewicz, Piotr and Siedlecki, Paweł (2014) DiSCuS: an open platform for (not only) virtual screening results management. Journal of chemical information and modeling, 54 (1). pp. 347-54. ISSN 1549-960X

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ci400587f


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 .

Item Type:Article
Subjects:Q Science > Q Science (General)
Q Science > QD Chemistry
Divisions:Department of Bioinformatics
ID Code:694
Deposited By: Maciej Wójcikowski
Deposited On:16 May 2014 11:58
Last Modified:24 Oct 2014 13:12

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