Design of a fragment library that maximally represents available chemical space.
J Comput Aided Mol Des
; 25(7): 611-20, 2011 Jul.
Article
em En
| MEDLINE
| ID: mdl-21792630
ABSTRACT
Cheminformatics protocols have been developed and assessed that identify a small set of fragments which can represent the compounds in a chemical library for use in fragment-based ligand discovery. Six different methods have been implemented and tested on Input Libraries of compounds from three suppliers. The resulting Fragment Sets have been characterised on the basis of computed physico-chemical properties and their similarity to the Input Libraries. A method that iteratively identifies fragments with the maximum number of similar compounds in the Input Library (Nearest Neighbours) produces the most diverse library. This approach could increase the success of experimental ligand discovery projects, by providing fragments that can be progressed rapidly to larger compounds through access to available similar compounds (known as SAR by Catalog).
Texto completo:
1
Temas:
ECOS
/
Estado_mercado_regulacao
Bases de dados:
MEDLINE
Assunto principal:
Fragmentos de Peptídeos
/
Proteínas
/
Técnicas de Química Combinatória
/
Descoberta de Drogas
Limite:
Humans
Idioma:
En
Revista:
J Comput Aided Mol Des
Assunto da revista:
BIOLOGIA MOLECULAR
/
ENGENHARIA BIOMEDICA
Ano de publicação:
2011
Tipo de documento:
Article
País de afiliação:
Reino Unido