Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today
; 24(5): 1081-1086, 2019 05.
Article
em En
| MEDLINE
| ID: mdl-30878562
ABSTRACT
We present a novel crystallographic screening methodology (MiniFrags) that employs high-concentration aqueous soaks with a chemically diverse and ultra-low-molecular-weight library (heavy atom count 5-7) to identify ligand-binding hot and warm spots on proteins. We propose that MiniFrag screening represents a highly effective method for guiding optimisation of fragment-derived lead compounds or chemical tools and that the high screening hit rates reflect enhanced sampling of chemical space.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Desenho de Fármacos
Tipo de estudo:
Diagnostic_studies
/
Screening_studies
Idioma:
En
Ano de publicação:
2019
Tipo de documento:
Article