Binding site druggability assessment in fragment-based drug design.
Methods Mol Biol
; 1289: 13-21, 2015.
Article
em En
| MEDLINE
| ID: mdl-25709029
ABSTRACT
Target druggability refers to the propensity that a particular target is amenable to bind high-affinity drug-like molecules. A robust yet accurate computational assessment of target druggability would greatly benefit the fields of chemical genomics and drug discovery. Here, we illustrate a structure-based computational protocol to quantitatively assess the target binding-site druggability via in silico screening a fragment-like compound library. In particular, we provide guidelines, suggestions, and critical thoughts on different aspects of this computational protocol, including construction of fragment library, preparation of target structure, in silico fragment screening, and analysis of druggability.
Texto completo:
1
Temas:
ECOS
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Aspectos_gerais
Bases de dados:
MEDLINE
Assunto principal:
Sítios de Ligação
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Desenho de Fármacos
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Proteínas
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Sistemas de Liberação de Medicamentos
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Bibliotecas de Moléculas Pequenas
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Ligantes
Idioma:
En
Revista:
Methods Mol Biol
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2015
Tipo de documento:
Article