Artificial intelligence (AI) is a rapidly growing discipline in the field of chemical toxicology. Herein, we provide a broad overview of research presented at the Fall 2022 American Chemical Society meeting, highlighting how AI is being applied acros...
Liver microsomal stability is an important property considered for the screening of drug candidates in the early stage of drug development. Determination of hepatic metabolic stability can be performed by an in vitro assay, but it requires quite a fe...
The wide application of nanomaterials in consumer and medical products has raised concerns about their potential adverse effects on human health. Thus, more and more biological assessments regarding the toxicity of nanomaterials have been performed. ...
The ability of chemicals to enter the blood-brain barrier (BBB) is a key factor for central nervous system (CNS) drug development. Although many models for BBB permeability prediction have been developed, they have insufficient accuracy (ACC) and sen...
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...
In recent times, machine learning has become increasingly prominent in predictive toxicology as it has shifted from studies toward studies. Currently, methods together with other computational methods such as quantitative structure-activity relati...
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 ...
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...
Hepatic steatosis (fatty liver) is a severe liver disease induced by the excessive accumulation of fatty acids in hepatocytes. In this study, we developed reliable models for predicting hepatic steatosis on the basis of an data set of 1041 compound...
The mechanisms leading to organ level toxicities are poorly understood. In this study, we applied an integrated approach to deduce the molecular targets and biological pathways involved in chemically induced toxicity for eight common human organ leve...