Comparing performance of computational tools for combinatorial library design.
J Med Chem
; 46(24): 5125-8, 2003 Nov 20.
Article
em En
| MEDLINE
| ID: mdl-14613315
ABSTRACT
In using computational tools for library design it is necessary to understand the performance and limitations of available methods. This letter reports systematic comparisons of applying ligand-based and structure-based tools across therapeutic project-derived data sets. Included are assessments of performance in real-world iterative design applications and the utility of target structural information. The results suggest that combining screening and target structure information is robust; further, a well-designed screening library can compensate for lacking structural information.
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Base de dados:
MEDLINE
Assunto principal:
Software
/
Bases de Dados Factuais
/
Técnicas de Química Combinatória
Idioma:
En
Ano de publicação:
2003
Tipo de documento:
Article