Enabling structure-based drug discovery utilizing predicted models.
Cell
; 187(3): 521-525, 2024 Feb 01.
Article
en En
| MEDLINE
| ID: mdl-38306979
ABSTRACT
High-quality predicted structures enable structure-based approaches to an expanding number of drug discovery programs. We propose that by utilizing free energy perturbation (FEP), predicted structures can be confidently employed to achieve drug design goals. We use structure-based modeling of hERG inhibition to illustrate this value of FEP.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Diseño de Fármacos
/
Descubrimiento de Drogas
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Cell
Año:
2024
Tipo del documento:
Article
Pais de publicación:
Estados Unidos