We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design.
- Authors
Pecina, Adam; Eyrilmez, Saltuk M.; Köprülüoğlu, Cemal; Miriyala, Vijay Madhav; Lepšík, Martin; Fanfrlík, Jindřich; Řezáč, Jan; Hobza, Pavel
- 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.
- Subjects
PRAGUE (Czech Republic); DRUG design; AKADEMIE ved Ceske republiky. Knihovna; QUANTUM mechanics; TEXT files; FORECASTING
- Publication
ChemPlusChem, 2020, Vol 85, Issue 11, p2361
- ISSN
2192-6506
- Publication type
Article
- DOI
10.1002/cplu.202000627