Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design.
Journal
Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060
Informations de publication
Date de publication:
14 03 2022
14 03 2022
Historique:
pubmed:
23
2
2022
medline:
25
3
2022
entrez:
22
2
2022
Statut:
ppublish
Résumé
Nowadays, drug design projects benefit from highly accurate protein-ligand binding free energy predictions based on molecular dynamics simulations. While such calculations have been computationally expensive in the past, we now demonstrate that workflows built on open source software packages can efficiently leverage pre-exascale computing resources to screen hundreds of compounds in a matter of days. We report our results of free energy calculations on a large set of pharmaceutically relevant targets assembled to reflect industrial drug discovery projects.
Identifiants
pubmed: 35191702
doi: 10.1021/acs.jcim.1c01445
pmc: PMC8924919
doi:
Substances chimiques
Ligands
0
Types de publication
Letter
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
1172-1177Références
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