Caught between a ROCK and a hard place: current challenges in structure-based drug design.
Drug Discov Today
; 29(9): 104106, 2024 Sep.
Article
en En
| MEDLINE
| ID: mdl-39029868
ABSTRACT
The discipline of structure-based drug design (SBDD) is several decades old and it is tempting to think that the proliferation of experimental structures for many drug targets might make computer-aided drug design (CADD) straightforward. However, this is far from true. In this review, we illustrate some of the challenges that CADD scientists face every day in their work, even now. We use Rho-associated protein kinase (ROCK), and public domain structures and data, as an example to illustrate some of the challenges we have experienced during our project targeting this protein. We hope that this will help to prevent unrealistic expectations of what CADD can accomplish and to educate non-CADD scientists regarding the challenges still facing their CADD colleagues.
Palabras clave
Texto completo:
1
Bases de datos:
MEDLINE
Asunto principal:
Diseño de Fármacos
/
Quinasas Asociadas a rho
Límite:
Humans
Idioma:
En
Revista:
Drug Discov Today
Asunto de la revista:
FARMACOLOGIA
/
TERAPIA POR MEDICAMENTOS
Año:
2024
Tipo del documento:
Article
País de afiliación:
Italia