Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure.

ABSTRACT:

Background

Drug-induced liver injury (DILI) is a major safety concern characterized by a complex and diverse pathogenesis. In order to identify DILI early in drug development, a better understanding of the injury and models with better predictivity are urgently needed. One approach in this regard are in silico models which aim at predicting the risk of DILI based on the compound structure. However, these models do not yet show sufficient predictive performance or interpretability to be useful for decision making by themselves, the former partially stemming from the underlying problem of labeling the in vivo DILI risk of compounds in a meaningful way for generating machine learning models.

Results

As part of the Critical Assessment of Massive Data Analysis (CAMDA) "CMap Drug

SUBMITTER: Liu A 

PROVIDER: S-EPMC7814730 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature