This article is cited in 3 papers

Communications

Reducing false-positive rates in virtual screening via cancellation of systematic errors in the scoring function

M. G. Medvedev^a, O. V. Stroganov^b, A. O. Dmitrienko^ac, M. V. Panova^a, A. A. Lisov^a, I. Svitanko^ad, F. N. Novikov^ad, G. G. Chilov<sup>e

a</sup> N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^b BioMolTech Corp., Toronto, Ontario, Canada
^c Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^d National Research University Higher School of Economics (HSE University), Moscow, Russian Federation
^e QM Pharma LLC, Skolkovo Innovation Center, Moscow, Russian Federation

Abstract: Here we propose an over-the-hood docking method that compensates for systematic errors in the docking force fields. This method explicitly estimates the interaction energy of the ligand with the protein surface and uses it as a baseline to estimate the actual binding energy in the active site. It improves the accuracy of virtual screening in the LeadFinder package by up to 48%.

Keywords: docking, virtual screening, protein–ligand interactions, thymidylate synthase, RNase, ribonuclease, PARP.

Language: English

DOI: 10.1016/j.mencom.2022.11.009

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