Invited for this month's cover is the group of Prof. Pavel Hobza, Czech Academy of Sciences, Prague. The cover picture shows a powerful automated quantum mechanics based SQM/COSMO approach to protein-ligand scoring. It comprises thorough preparation of ligand structures, extensive generation of binding complexes, fast geometry relaxation and reliable affinity prediction. Read the full text of the Minireview at 10.1002/cplu.202000120.

Institute of Organic Chemistry and Biochemistry of Czech Academy of Sciences Flemingovo namesti 2 166 10 Prague Czech Republic

Regional Centre of Advanced Technologies and Materials Department of Physical Chemistry Palacky University 771 46 Olomouc Czech Republic

Citace poskytuje Crossref.org

SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein-ligand binding affinity predictions in minutes

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