Assessment of a Cambridge Structural Database-driven overlay program.
J Chem Inf Model
; 54(11): 3091-8, 2014 Nov 24.
Article
em En
| MEDLINE
| ID: mdl-25392927
ABSTRACT
We recently published an improved methodology for overlaying multiple flexible ligands and an extensive data set for validating pharmacophore programs. Here, we combine these two developments and present evidence of the effectiveness of the new overlay methodology at predicting correct superimpositions for systems with varying levels of complexity. The overlay program was able to generate correct predictions for 95%, 73%, and 39% of systems classified as easy, moderate, and hard, respectively.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Descoberta de Drogas
/
Bases de Dados de Produtos Farmacêuticos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2014
Tipo de documento:
Article