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

Adam Pecina Saltuk M Eyrilmez Cemal KöprülüoğluVijay Madhav MiriyalaMartin Lepsik Jindřich Fanfrlík Jan Řezáč Pavel Hobza

Published in: ChemPlusChem (2020)

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.

Keyphrases

molecular dynamics
single molecule
binding protein
deep learning
machine learning
energy transfer
high throughput
high resolution
smoking cessation
monte carlo
amino acid
molecularly imprinted
adverse drug
drug induced
quantum dots