The use of ligand-based de novo design for scaffold hopping and sidechain optimization: two case studies.
Bioorg Med Chem
; 16(1): 422-7, 2008 Jan 01.
Article
em En
| MEDLINE
| ID: mdl-17920281
ABSTRACT
This paper describes the application of de novo design utilizing exclusively ligand information. In the current approach, ligand design criteria, including pharmacophores, similarity and desired properties are applied as part of a fitness function driving the design process, instead of using them as filters after the process. This allows relevant parts of chemical space to be explored more efficiently. Two case studies of successful ligand design are also presented, one aimed at scaffold hopping, the other for exploring substitution patterns around a novel scaffold.
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Base de dados:
MEDLINE
Assunto principal:
Desenho de Fármacos
/
Desenho Assistido por Computador
Tipo de estudo:
Prognostic_studies
Limite:
Humans
Idioma:
En
Revista:
Bioorg Med Chem
Assunto da revista:
BIOQUIMICA
/
QUIMICA
Ano de publicação:
2008
Tipo de documento:
Article
País de afiliação:
Estados Unidos