Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump.
J Chem Inf Model
; 61(2): 587-602, 2021 02 22.
Article
em En
| MEDLINE
| ID: mdl-33502191
Cholestatic liver injury is frequently associated with drug inhibition of bile salt transporters, such as the bile salt export pump (BSEP). Reliable in silico models to predict BSEP inhibition directly from chemical structures would significantly reduce costs during drug discovery and could help avoid injury to patients. We report our development of classification and regression models for BSEP inhibition with substantially improved performance over previously published models. We assessed the performance effects of different methods of chemical featurization, data set partitioning, and class labeling and identified the methods producing models that generalized best to novel chemical entities.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Colestase
/
Doença Hepática Induzida por Substâncias e Drogas
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Limite:
Humans
Idioma:
En
Revista:
J Chem Inf Model
Ano de publicação:
2021
Tipo de documento:
Article