Modeling promiscuity based on in vitro safety pharmacology profiling data.
ChemMedChem
; 2(6): 874-80, 2007 Jun.
Article
em En
| MEDLINE
| ID: mdl-17492703
ABSTRACT
This study describes a method for mining and modeling binding data obtained from a large panel of targets (in vitro safety pharmacology) to distinguish differences between promiscuous and selective compounds. Two naïve Bayes models for promiscuity and selectivity were generated and validated on a test set as well as publicly available drug databases. The model shows a higher score (lower promiscuity) for marketed drugs than for compounds in early development or compounds that failed during clinical development. Such models can be used in triaging high-throughput screening data or for lead optimization.
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Base de dados:
MEDLINE
Assunto principal:
Farmacologia
/
Desenho de Fármacos
/
Efeitos Colaterais e Reações Adversas Relacionados a Medicamentos
/
Modelos Químicos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2007
Tipo de documento:
Article