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

, 
Oleg Valentinovich Stroganov 2
Oleg Valentinovich Stroganov
, 
Artem Olegovich Dmitrienko 1, 3
Artem Olegovich Dmitrienko
, 
Maria Vyacheslavovna Panova 1
Maria Vyacheslavovna Panova
,  , 
Igor Svitanko 1, 4
Igor Svitanko
, 
Fedor Nikolaevich Novikov 1, 4
Fedor Nikolaevich Novikov
, 
Ghermes Grigor'evich Chilov 5
Ghermes Grigor'evich Chilov
10.1016/j.mencom.2022.11.009
Published 2022-10-21
Communication , Volume 32, Issue 6, 735-738
3
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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., 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. Vol. 32. No. 6. pp. 735-738.
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TY - JOUR
DO - 10.1016/j.mencom.2022.11.009
UR - https://mendcomm.colab.ws/publications/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 Valentinovich
AU - Dmitrienko, Artem Olegovich
AU - Panova, Maria Vyacheslavovna
AU - Lisov, Alexey Andreevich
AU - Svitanko, Igor
AU - Novikov, Fedor Nikolaevich
AU - Chilov, Ghermes Grigor'evich
PY - 2022
DA - 2022/10/21
PB - Mendeleev Communications
SP - 735-738
IS - 6
VL - 32
ER -
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@article{2022_Medvedev,
author = {Michael G Medvedev and Oleg Valentinovich Stroganov and Artem Olegovich Dmitrienko and Maria Vyacheslavovna Panova and Alexey Andreevich Lisov and Igor Svitanko and Fedor Nikolaevich Novikov and Ghermes Grigor'evich 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 = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.11.009},
number = {6},
pages = {735--738},
doi = {10.1016/j.mencom.2022.11.009}
}
MLA
Cite this
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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, Oct. 2022, pp. 735-738. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.11.009.

Keywords

docking
PARP
protein–ligand interactions
ribonuclease
RNase
thymidylate synthase
virtual screening

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%.

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