title: The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.
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.
authors.affiliation: Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Sciences and IOCB Research Center, Flemingovo nám. 2, 16610 Prague 6, Czech Republic. hobza@uochb.cas.cz.
authors.forename: Adam
authors.initials: A
authors.lastname: Pecina
authors.affiliation: Institut für Biochemie, Fakultät für Biowissenschaften, Pharmazie und Psychologie, Universität Leipzig, Brüderstrasse 34, D-04109 Leipzig, Germany.
authors.forename: René
authors.initials: R
authors.lastname: Meier
authors.affiliation: Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Sciences and IOCB Research Center, Flemingovo nám. 2, 16610 Prague 6, Czech Republic. hobza@uochb.cas.cz.
authors.forename: Jindřich
authors.initials: J
authors.lastname: Fanfrlík
authors.affiliation: Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Sciences and IOCB Research Center, Flemingovo nám. 2, 16610 Prague 6, Czech Republic. hobza@uochb.cas.cz.
authors.forename: Martin
authors.initials: M
authors.lastname: Lepšík
authors.affiliation: Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Sciences and IOCB Research Center, Flemingovo nám. 2, 16610 Prague 6, Czech Republic. hobza@uochb.cas.cz.
authors.forename: Jan
authors.initials: J
authors.lastname: Řezáč
authors.affiliation: Institute of Organic Chemistry and Biochemistry (IOCB) and Gilead Sciences and IOCB Research Center, Flemingovo nám. 2, 16610 Prague 6, Czech Republic. hobza@uochb.cas.cz and Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 77146 Olomouc, Czech Republic.
authors.forename: Pavel
authors.initials: P
authors.lastname: Hobza
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany. baldauf@fhi-berlin.mpg.de.
authors.forename: Carsten
authors.initials: C
authors.lastname: Baldauf