AIMC Topic: Chemical and Drug Induced Liver Injury

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Trade-off Predictivity and Explainability for Machine-Learning Powered Predictive Toxicology: An in-Depth Investigation with Tox21 Data Sets.

Chemical research in toxicology
Selecting a model in predictive toxicology often involves a trade-off between prediction performance and explainability: should we sacrifice the model performance to gain explainability or vice versa. Here we present a comprehensive study to assess a...

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

Biology direct
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 ...

An ensemble learning approach for modeling the systems biology of drug-induced injury.

Biology direct
BACKGROUND: Drug-induced liver injury (DILI) is an adverse reaction caused by the intake of drugs of common use that produces liver damage. The impact of DILI is estimated to affect around 20 in 100,000 inhabitants worldwide each year. Despite being ...

Integration of human cell lines gene expression and chemical properties of drugs for Drug Induced Liver Injury prediction.

Biology direct
MOTIVATION: Drug-induced liver injury (DILI) is one of the primary problems in drug development. Early prediction of DILI can bring a significant reduction in the cost of clinical trials. In this work we examined whether occurrence of DILI can be pre...

DeepDILI: Deep Learning-Powered Drug-Induced Liver Injury Prediction Using Model-Level Representation.

Chemical research in toxicology
Drug-induced liver injury (DILI) is the most frequently reported single cause of safety-related withdrawal of marketed drugs. It is essential to identify drugs with DILI potential at the early stages of drug development. In this study, we describe a ...

Deep Graph Learning with Property Augmentation for Predicting Drug-Induced Liver Injury.

Chemical research in toxicology
Drug-induced liver injury (DILI) is a crucial factor in determining the qualification of potential drugs. However, the DILI property is excessively difficult to obtain due to the complex testing process. Consequently, an screening in the early stage...

Identification of early liver toxicity gene biomarkers using comparative supervised machine learning.

Scientific reports
Screening agrochemicals and pharmaceuticals for potential liver toxicity is required for regulatory approval and is an expensive and time-consuming process. The identification and utilization of early exposure gene signatures and robust predictive mo...

Comparing Machine Learning Algorithms for Predicting Drug-Induced Liver Injury (DILI).

Molecular pharmaceutics
Drug-induced liver injury (DILI) is one the most unpredictable adverse reactions to xenobiotics in humans and the leading cause of postmarketing withdrawals of approved drugs. To date, these drugs have been collated by the FDA to form the DILIRank da...

Machine-Learning Prediction of Oral Drug-Induced Liver Injury (DILI) via Multiple Features and Endpoints.

BioMed research international
Drug discovery is a costly process which usually takes more than 10 years and billions of dollars for one successful drug to enter the market. Despite all the safety tests, drugs may still cause adverse reactions and be restricted in use or even with...