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.

Fritz Haber Institut der Max Planck Gesellschaft Faradayweg 4 6 D 14195 Berlin Germany

Institut für Biochemie Fakultät für Biowissenschaften Pharmazie und Psychologie Universität Leipzig Brüderstrasse 34 D 04109 Leipzig Germany

Institute of Organic Chemistry and Biochemistry and Gilead Sciences and IOCB Research Center Flemingovo nám 2 16610 Prague 6 Czech Republic

Institute of Organic Chemistry and Biochemistry and Gilead Sciences and IOCB Research Center Flemingovo nám 2 16610 Prague 6 Czech Republic and Regional Centre of Advanced Technologies and Materials Department of Physical Chemistry Palacký University 77146 Olomouc Czech Republic

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End-Point Affinity Estimation of Galectin Ligands by Classical and Semiempirical Quantum Mechanical Potentials

Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein-Ligand Complexes in Cognate Docking