Mendeleev Communications
,  volume 32 ,  issue 6 ,  pages 735-738

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

Michael G. Medvedev 1
, 
Oleg V Stroganov 2
, 
Artem O. Dmitrienko 1, 3
, 
Maria V. Panova 1
, 
Alexey A. Lisov 1
, 
Igor V Svitanko 1, 4
, 
Fedor Novikov 1, 4
, 
Ghermes G Chilov 5
1
 
2
 
BioMolTech Corp, Toronto, Ontario M2L 1L1, Canada | 
3
 
4
 
5
 
Molecular Technologies, LLC, Skolkovo Innovation Center, 121205 Moscow, Russian Federation | 
Publication type: Journal Article
Publication date: 2022-11-28
scimago Q3
wos Q3
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General Chemistry
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%.
Found 
Found 

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GOST Copy
Medvedev M. G. et al. Reducing false-positive rates in virtual screening via cancellation of systematic errors in the scoring function // Mendeleev Communications. 2022. Vol. 32. No. 6. pp. 735-738.
GOST all authors (up to 50) Copy
Medvedev M. G., Stroganov O. V., Dmitrienko A. O., Panova M. V., Lisov A. A., Svitanko I. V., Novikov F., Chilov G. G. Reducing false-positive rates in virtual screening via cancellation of systematic errors in the scoring function // Mendeleev Communications. 2022. Vol. 32. No. 6. pp. 735-738.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1016/j.mencom.2022.11.009
UR - https://doi.org/10.1016/j.mencom.2022.11.009
TI - Reducing false-positive rates in virtual screening via cancellation of systematic errors in the scoring function
T2 - Mendeleev Communications
AU - Medvedev, Michael G.
AU - Stroganov, Oleg V
AU - Dmitrienko, Artem O.
AU - Panova, Maria V.
AU - Lisov, Alexey A.
AU - Svitanko, Igor V
AU - Novikov, Fedor
AU - Chilov, Ghermes G
PY - 2022
DA - 2022/11/28
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 735-738
IS - 6
VL - 32
SN - 0959-9436
SN - 1364-551X
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2022_Medvedev,
author = {Michael G. Medvedev and Oleg V Stroganov and Artem O. Dmitrienko and Maria V. Panova and Alexey A. Lisov and Igor V Svitanko and Fedor Novikov and Ghermes G Chilov},
title = {Reducing false-positive rates in virtual screening via cancellation of systematic errors in the scoring function},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {nov},
url = {https://doi.org/10.1016/j.mencom.2022.11.009},
number = {6},
pages = {735--738},
doi = {10.1016/j.mencom.2022.11.009}
}
MLA
Cite this
MLA Copy
Medvedev, Michael G., et al. “Reducing false-positive rates in virtual screening via cancellation of systematic errors in the scoring function.” Mendeleev Communications, vol. 32, no. 6, Nov. 2022, pp. 735-738. https://doi.org/10.1016/j.mencom.2022.11.009.