Machine learning (ML) is increasingly valuable for predicting molecular properties and toxicity in drug discovery. However, toxicity-related end points have always been challenging to evaluate experimentally with respect to translation due to the re...
When applying machine learning (ML) approaches for the prediction of bioactivity, it is common to collect data from different assays or sources and combine them into single data sets. However, depending on the data domains and sources from which thes...
Over the past 60 years, drug-induced liver injury (DILI) has played a key role in the withdrawal of marketed drugs due to safety concerns. Early prediction of DILI is crucial for developing safer pharmaceuticals, yet current and testing methods are...
Drug-induced cardiotoxicity (DICT) is a significant challenge in drug development and public health. DICT can arise from various mechanisms; New Approach Methods (NAMs), including quantitative structure-activity relationships (QSARs), have been exten...
Drug-induced liver injury (DILI) is a major cause of drug development failures and postmarket drug withdrawals, posing significant challenges to public health and pharmaceutical research. The biological mechanisms leading to DILI are highly complex a...
The session "Elevating Research and Careers in the Development of Safer Drugs through Artificial Intelligence," held at the American Chemical Society meeting, showcased innovative methodologies that AI brings to drug development, from predictive mode...
The prediction of cytochrome P450 inhibition by a computational (quantitative) structure-activity relationship approach using chemical structure information and machine learning would be useful for toxicity research as a simple and rapid tool. Howev...
Arsenic contamination poses a significant health risk, particularly when it infiltrates water supplies. While current detection methods offer precise analysis, they often involve complex instrumentation not suitable for field use. This study presents...
Cytochromes P450 (P450s or CYPs) are the most important phase I metabolic enzymes in the human body and are responsible for metabolizing ∼75% of the clinically used drugs. P450-mediated metabolism is also closely associated with the formation of toxi...
Drug-induced liver injury (DILI) stands as a significant concern in drug safety, representing the primary cause of acute liver failure. Identifying the scientific literature related to DILI is crucial for monitoring, investigating, and conducting met...