Development of Prediction Models for Drug-Induced Cholestasis, Cirrhosis, Hepatitis, and Steatosis Based on Drug and Drug Metabolite Structures.

ABSTRACT: Drug-induced liver injury (DILI) is one of the major reasons for termination of drug development. Due to the importance of predicting DILI in early phases of drug development, diverse in silico models have been developed to filter out DILI-causing candidates before clinical study. However, no computational models have achieved sufficient prediction power for screening DILI in early phases because 1) drugs often cause liver injury through reactive metabolites, 2) different clinical outcomes of DILI have different mechanisms, and 3) the DILI label on drugs is not clearly defined. In this study, we developed binary classification models to predict drug-induced cholestasis, cirrhosis, hepatitis, and steatosis based on the structure of drugs and their metabolites. DILI-positive data was obtaine

SUBMITTER: Shin HK 

PROVIDER: S-EPMC7034408 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature