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

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

Journal

Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436

Output data

Year: 2022, Volume: 32, Number: 6, Pages: 735-738 Pages count : 4 DOI: 10.1016/j.mencom.2022.11.009

Authors

Medvedev Michael G. ¹ , Stroganov Oleg V. ² , Dmitrienko Artem O. ^3,1 , Panova Maria V. ¹ , Lisov Alexey A. ¹ , Svitanko Igor V. ^1,4 , Novikov Fedor N. ^1,4 , Chilov Ghermes G. ⁵

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
2	BioMolTech Corp, Toronto, Ontario M2L 1L1, Canada
3	Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation
4	National Research University Higher School of Economics (HSE University), 101000 Moscow, Russian Federation
5	Molecular Technologies, LLC, Skolkovo Innovation Center, 121205 Moscow, Russian Federation

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%.

Medvedev M.G. , Stroganov O.V. , Dmitrienko A.O. , Panova M.V. , Lisov A.A. , Svitanko I.V. , Novikov F.N. , Chilov G.G.
Reducing false-positive rates in virtual screening via cancellation of systematic errors in the scoring function
Mendeleev Communications. 2022. V.32. N6. P.735-738. DOI: 10.1016/j.mencom.2022.11.009 WOS Scopus OpenAlex

Web of science:	WOS:000892210700009
Scopus:	2-s2.0-85143138556
OpenAlex:	W4310170695

DB	Citing
OpenAlex	3
Scopus	3
Web of science	3