SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design

Adam Pecina; Saltuk M Eyrilmez; Cemal Köprülüoğlu; Vijay Madhav Miriyala; Martin Lepšík; Jindřich Fanfrlík; Jan Řezáč; Pavel Hobza

doi:10.1002/cplu.202000627

SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design

Chempluschem. 2020 Nov;85(11):2361. doi: 10.1002/cplu.202000627. Epub 2020 Sep 28.

Authors

Adam Pecina¹, Saltuk M Eyrilmez^{1

2}, Cemal Köprülüoğlu^{1

2}, Vijay Madhav Miriyala¹, Martin Lepšík¹, Jindřich Fanfrlík¹, Jan Řezáč¹, Pavel Hobza^{1

2}

Affiliations

¹ Institute of Organic Chemistry, and Biochemistry of Czech Academy of Sciences, Flemingovo namesti 2, 166 10, Prague, Czech Republic.
² Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Palacky University, 771 46, Olomouc, Czech Republic.

PMID: 32986310
DOI: 10.1002/cplu.202000627

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Drug Design*
Ligands
Molecular Structure
Proteins / chemistry*
Quantum Theory*

Substances

Ligands
Proteins