M. G. Medvedev, O. V. Stroganov, A. O. Dmitrienko, M. V. Panova, A. A. Lisov, I. Svitanko, F. N. Novikov, G. G. Chilov, “Reducing false-positive rates in virtual screening via cancellation of systematic errors in the scoring function”, Mendeleev Commun., 32:6 (2022), 735

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Mendeleev Communications, 2022, Volume 32, Issue 6, Pages 735–738
DOI: https://doi.org/10.1016/j.mencom.2022.11.009 (Mi mendc782)

This article is cited in 3 scientific papers (total 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^e

^a 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

Full-text PDF (1492 kB) Citations (3) Supplementary materials

DOI: https://doi.org/10.1016/j.mencom.2022.11.009

Graphic abstract: Reducing false-positive rates in virtual screening <i>via</i> cancellation of systematic errors in the scoring function

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.

Bibliographic databases:

Document Type: Article

Language: English

*Supplementary materials:*
		Supplementary_data_1.pdf	(974.6 Kb)

Citation: M. G. Medvedev, O. V. Stroganov, A. O. Dmitrienko, M. V. Panova, A. A. Lisov, I. Svitanko, F. N. Novikov, G. G. Chilov, “Reducing false-positive rates in virtual screening via cancellation of systematic errors in the scoring function”, Mendeleev Commun., 32:6 (2022), 735–738

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https://www.mathnet.ru/eng/mendc/v32/i6/p735

This publication is cited in the following 3 articles:

Citing articles in Google Scholar: Russian citations, English citations
Related articles in Google Scholar: Russian articles, English articles

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