ISSN Print 2500–1094
ISSN Online 2542–1204
BIOMEDICAL JOURNAL OF PIROGOV UNIVERSITY (MOSCOW, RUSSIA)
Copyright: © 2017 by the authors. Licensee: Pirogov University.
This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (CC BY).
This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (CC BY).
ORIGINAL RESEARCH
Computer Prediction of Low Molecular Organic Compounds Interaction with Protein-Targets
About authors
1 Department of Bioinformation, Laboratory of Structure-Function Based Drug Design,
Orekhovich Institute of Biomedical Chemistry of RAMS, Moscow, Russia
2 Department of Biochemistry, Biomedical Faculty,
Pirogov Russian National Research Medical University, Moscow, Russia
Correspondence should be addressed: Pavel Pogodin
ul. Pogodinskaya, d. 10, Moscow, Russia, 119121; moc.liamg@vpnidogop
Received: 2013-07-01
Accepted: 2013-10-29
Published online: 2017-01-05
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The purpose of the study is development of a specialized version of the computer system PASS — PASS Targets for computer-aided prediction of the spectra of interactions between chemical compounds and protein-targets based on ChEMBLdb database (14 version). Data on the interaction between 348 137 different compounds and protein-targets were extracted from ChEMBLdb and were used for PASS training. The average prediction accuracy calculated by leave-one-out cross-validation procedure is 98.1 %. The developed copputer system PASS Targets and be used to predict interaction with 3257 protein-targets representing eight major classes of protein-targets of 215 species.
Keywords: SAR, PASS, spectrum of ligand-protein interactions, computer-aided prediction, in silico pharmacology, protein-targets, ChEMBLdb