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Issue 16, 2016
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The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein–ligand interactions and implicit COSMO solvation

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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.

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

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Publication details

The article was received on 16 Nov 2015, accepted on 11 Jan 2016 and first published on 20 Jan 2016


Article type: Communication
DOI: 10.1039/C5CC09499B
Citation: Chem. Commun., 2016,52, 3312-3315
  • Open access: Creative Commons BY license
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    The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein–ligand interactions and implicit COSMO solvation

    A. Pecina, R. Meier, J. Fanfrlík, M. Lepšík, J. Řezáč, P. Hobza and C. Baldauf, Chem. Commun., 2016, 52, 3312
    DOI: 10.1039/C5CC09499B

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