Enabling structure-based drug discovery utilizing predicted models.
Cell
; 187(3): 521-525, 2024 Feb 01.
Article
em 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
Base de dados:
MEDLINE
Assunto principal:
Desenho de Fármacos
/
Descoberta de Drogas
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article