SMD-Based Interaction-Energy Fingerprints Can Predict Accurately the Dissociation Rate Constants of HIV-1 Protease Inhibitors.
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:
28 01 2019
28 01 2019
Historique:
pubmed:
14
11
2018
medline:
4
12
2019
entrez:
14
11
2018
Statut:
ppublish
Résumé
Recent research has increasingly suggested that the crucial factors affecting drug potencies are related not only to the thermodynamic properties but also to the kinetic properties. Therefore, in silico prediction of ligand-binding kinetic properties, especially the dissociation rate constant ( k
Identifiants
pubmed: 30422654
doi: 10.1021/acs.jcim.8b00567
doi:
Substances chimiques
HIV Protease Inhibitors
0
HIV Protease
EC 3.4.23.-
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM