Predictive QSAR modeling of phosphodiesterase 4 inhibitors.
J Mol Graph Model
; 32: 32-8, 2012 Feb.
Article
em En
| MEDLINE
| ID: mdl-22023934
ABSTRACT
A series of diverse organic compounds, phosphodiesterase type 4 (PDE-4) inhibitors, have been modeled using a QSAR-based approach. 48 QSAR models were compared by following the same procedure with different combinations of descriptors and machine learning methods. QSAR methodologies used random forests and associative neural networks. The predictive ability of the models was tested through leave-one-out cross-validation, giving a Q² = 0.66-0.78 for regression models and total accuracies Ac=0.85-0.91 for classification models. Predictions for the external evaluation sets obtained accuracies in the range of 0.82-0.88 (for active/inactive classifications) and Q² = 0.62-0.76 for regressions. The method showed itself to be a potential tool for estimation of IC50 of new drug-like candidates at early stages of drug development.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Desenho de Fármacos
/
Modelos Moleculares
/
Relação Quantitativa Estrutura-Atividade
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Nucleotídeo Cíclico Fosfodiesterase do Tipo 4
/
Inibidores da Fosfodiesterase 4
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Limite:
Humans
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article