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

Chemical Communications : Chem Comm
Adam PecinaCarsten Baldauf

Abstract

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.

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Citations

Feb 4, 2016·Chemical Reviews·Michal H Kolář, Pavel Hobza
Jan 4, 2017·Journal of Chemical Information and Modeling·Adam PecinaPavel Hobza
Apr 6, 2017·Computational and Structural Biotechnology Journal·Alexey V SulimovVladimir B Sulimov
May 28, 2019·Expert Opinion on Drug Discovery·Paulo J CostaDiogo Vila-Viçosa
Aug 29, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Saltuk M EyrilmezPavel Hobza
Sep 6, 2018·Current Medicinal Chemistry·Vladimir B SulimovAlexey V Sulimov
Jan 10, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Adam PecinaJindřich Fanfrlík
May 19, 2020·Physical Chemistry Chemical Physics : PCCP·Soohaeng Yoo WillowDavid D L Minh
Jun 3, 2020·Molecular Informatics·Saleh BagheriMohammad Hossein Karimi-Jafari
Aug 28, 2020·European Biophysics Journal : EBJ·Anna K Manukyan
Feb 14, 2017·Advances in Bioinformatics·A V SulimovV B Sulimov
Jun 14, 2018·Frontiers in Chemistry·Claudio N CavasottoMaria G Aucar
May 7, 2020·Frontiers in Chemistry·Claudio N Cavasotto, M Gabriela Aucar
Mar 27, 2020·Journal of Molecular Recognition : JMR·Cemal KöprülüoğluRadim Nencka
Jun 30, 2021·Journal of Chemical Theory and Computation·Sebastian EhlertStefan Grimme
May 27, 2020·Journal of Chemical Information and Modeling·Zhengdan ZhuWeiliang Zhu
Sep 28, 2017·Journal of Chemical Theory and Computation·Jan Řezáč
Jan 5, 2019·Journal of Chemical Information and Modeling·Kristian Kříž, Jan Řezáč
Feb 18, 2020·Journal of Chemical Information and Modeling·Kristian Kříž, Jan Řezáč
Aug 30, 2021·Proteins·Silvia GervasoniAdrian J Mulholland

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