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Front Cover: SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design (ChemPlusChem 11/2020)
Author(s) -
Pecina Adam,
Eyrilmez Saltuk M.,
Köprülüoğlu Cemal,
Miriyala Vijay Madhav,
Lepšík Martin,
Fanfrlík Jindřich,
Řezáč Jan,
Hobza Pavel
Publication year - 2020
Publication title -
chempluschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.801
H-Index - 61
ISSN - 2192-6506
DOI - 10.1002/cplu.202000628
Subject(s) - ranking (information retrieval) , front cover , cover (algebra) , sampling (signal processing) , virtual screening , computer science , function (biology) , drug target , ligand (biochemistry) , relaxation (psychology) , quantum , cosmo rs , drug discovery , data mining , biological system , chemistry , artificial intelligence , physics , engineering , mechanical engineering , quantum mechanics , biology , biochemistry , receptor , filter (signal processing) , evolutionary biology , computer vision , ionic liquid , neuroscience , catalysis
The Front Cover 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. SQM/COSMO outperforms standard tools in native pose recognition, affinity ranking, and library enrichment, and is thus proposed as a novel computational approach for hit discovery and optimization. More information can be found in the Minireview by A. Pecina, P. Hobza, and co‐workers.