ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.
COSMO-RS
Conformations
GFN-xTB
Quantum chemistry
ReSCoSS
logP
Journal
Journal of computer-aided molecular design
ISSN: 1573-4951
Titre abrégé: J Comput Aided Mol Des
Pays: Netherlands
ID NLM: 8710425
Informations de publication
Date de publication:
04 2021
04 2021
Historique:
received:
04
06
2020
accepted:
12
08
2020
pubmed:
18
8
2020
medline:
30
12
2021
entrez:
18
8
2020
Statut:
ppublish
Résumé
Conformational equilibria are at the heart of drug design, yet their energetic description is often hampered by the insufficient accuracy of low-cost methods. Here we present a flexible and semi-automatic workflow based on quantum chemistry, ReSCoSS, designed to identify relevant conformers and predict their equilibria across different solvent environments in the Conductor-like Screening Model for Real Solvents (COSMO-RS) framework. We demonstrate the utility and accuracy of the workflow through conformational case studies on several drug-like molecules from literature where relevant conformations are known. We further show that including ReSCoSS conformers significantly improves COSMO-RS based predictions of physicochemical properties over single-conformation approaches. ReSCoSS has found broad adoption in the in-house drug discovery and development work streams and has contributed to establishing quantum-chemistry methods as a strategic pillar in ligand discovery.
Identifiants
pubmed: 32803515
doi: 10.1007/s10822-020-00337-7
pii: 10.1007/s10822-020-00337-7
doi:
Substances chimiques
Pharmaceutical Preparations
0
Small Molecule Libraries
0
Solvents
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
399-415Références
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