E. I. Prokhorov, A. V. Bekker, A. V. Perevoznikov, M. Kumskov, I. Svitanko, “Combining 3D-QSAR and molecular docking for the virtual screening of PARP inhibitors”, Mendeleev Commun., 2015, Volume 25, Issue 3,Pages <nobr>214–215</nobr>

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Mendeleev Commun., 2015 Volume 25, Issue 3, Pages 214–215 (Mi mendc2355)

This article is cited in 5 papers

Communications

Combining 3D-QSAR and molecular docking for the virtual screening of PARP inhibitors

E. I. Prokhorov^a, A. V. Bekker^a, A. V. Perevoznikov^a, M. Kumskov^a, I. Svitanko^bcd

^a Department of Mechanics and Mathematics, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^b N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^c Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^d Higher Chemical College of the Russian Academy of Sciences, D.I. Mendeleev University of Chemical Technology of Russia, Moscow, Russian Federation

Abstract: 3D-QSAR and molecular docking were applied to predict the inhibitory activity of 196 compounds towards poly(ADP-riboso) polymerase-1 (PARP). A proportion of experimentally active ligands was higher among compounds with good rankings from both methods (57%) compared to compounds scored as inactive by at least one method (40% for docking-active, QSAR-inactive compounds).

Language: English

DOI: 10.1016/j.mencom.2015.05.019

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