Mining the ChEMBL database: an efficient chemoinformatics workflow for assembling an ion channel-focused screening library.
J Chem Inf Model
; 51(10): 2449-54, 2011 Oct 24.
Article
em En
| MEDLINE
| ID: mdl-21978256
ABSTRACT
The ChEMBL database was mined to efficiently assemble an ion channel-focused screening library. The compiled library consists of 3241 compounds representing 123 templates across nine ion channel categories. Compounds in the screening library are annotated with their respective ion channel category to facilitate back-tracing of prospective molecular targets from phenotypic screening results. The established workflow is adaptable to the construction of focused screening libraries for other therapeutic target classes with diverse recognition motifs.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Bases de Dados Factuais
/
Informática
/
Avaliação Pré-Clínica de Medicamentos
/
Bibliotecas de Moléculas Pequenas
/
Mineração de Dados
/
Canais Iônicos
Tipo de estudo:
Diagnostic_studies
/
Screening_studies
Limite:
Animals
/
Humans
Idioma:
En
Ano de publicação:
2011
Tipo de documento:
Article