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

被引：3

作者：

Medvedev, Michael G. ^{[1
]}

Stroganov, Oleg, V ^{[2
]}

Dmitrienko, Artem O. ^{[1
,3
]}

V. Panov, Maria V. ^{[1
]}

Lisov, Alexey A. ^{[1
]}

Svitanko, Igor, V ^{[1
,4
]}

Novikov, Fedor N. ^{[1
,4
]}

Chilov, Ghermes G. ^{[5
]}

机构：

[1] Russian Acad Sci, ND Zelinsky Inst Organ Chem, Moscow 119991, Russia

[2] BioMolTech Corp, Toronto, ON M2L 1L1, Canada

[3] M V Lomonosov Moscow State Univ, Dept Chem, Moscow 119991, Russia

[4] Natl Res Univ Higher Sch Econ, HSE Univ, Moscow 101000, Russia

[5] Mol Technol LLC, Skolkovo Innovat Ctr, Moscow 121205, Russia

来源：

MENDELEEV COMMUNICATIONS | 2022年 / 32卷 / 06期

关键词：

  docking; virtual screening; protein-ligand interactions; thymidylate synthase; RNase; ribonuclease; PARP; INHIBITORS; DOCKING; FRAGMENT;

D O I：

10.1016/j.mencom.2022.11.009

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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%.

引用

页码：735 / 738

页数：4

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