The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation

0458893 - ÚOCHB 2017 RIV GB eng J - Článek v odborném periodiku
Pecina, Adam - Meier, R. - Fanfrlík, Jindřich - Lepšík, Martin - Řezáč, Jan - Hobza, Pavel - Baldauf, C.
The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.
Chemical Communications. Roč. 52, č. 16 (2016), s. 3312-3315. ISSN 1359-7345. E-ISSN 1364-548X
Grant CEP: GA ČR GBP208/12/G016
Institucionální podpora: RVO:61388963
Klíčová slova: empirical scoring functions * density functional theory * binding affinity
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 6.319, rok: 2016
http://pubs.rsc.org/en/content/articlepdf/2016/cc/c5cc09499b

Current virtual screening tools are fast, but reliable scoring is elusive. Here, we present the 'SQM/COSMO filter', a novel scoring function featuring a quantitative semiempirical quantum mechanical (SQM) description of all types of noncovalent interactions coupled with implicit COSMO solvation. We show unequivocally that it outperforms eight widely used scoring functions. The accuracy and chemical generality of the SQM/COSMO filter make it a perfect tool for late stages of virtual screening.
Trvalý link: http://hdl.handle.net/11104/0259109