A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protein-coupled receptors

Determining the drug-target residence time (RT) is of major interest in drug discovery given that this kinetic parameter often represents a better indicator of in vivo drug efficacy than binding affinity. However, obtaining drug-target unbinding rates poses significant challenges, both computational...

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Detalles Bibliográficos
Autores principales: Lamim Ribeiro, João Marcelo, Provasi, Davide, Filizola, Marta
Formato: Online Artículo Texto
Lenguaje:English
Publicado: AIP Publishing LLC 2020
Materias:
ARTICLES
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7515652/
https://www.ncbi.nlm.nih.gov/pubmed/33003748
http://dx.doi.org/10.1063/5.0019100

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7515652/
https://www.ncbi.nlm.nih.gov/pubmed/33003748
http://dx.doi.org/10.1063/5.0019100

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