SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design
Language English Country Germany Media print-electronic
Document type Journal Article, Research Support, Non-U.S. Gov't
Persistent link
https://www.medvik.cz/link/pmid32986310
- MeSH
- Quantum Theory * MeSH
- Ligands MeSH
- Molecular Structure MeSH
- Proteins chemistry MeSH
- Drug Design * MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- Ligands MeSH
- Proteins MeSH
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.
References provided by Crossref.org
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[epub] 20240206
Molecular pharmaceutics.
2023 Aug 07 ;
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