Journal of chemical information and modeling
40000610
Drug safety is affected by multiple molecular properties and safety assessment is critical for clinical application. Evaluating a drug candidate's therapeutic potential is facilitated by machine learning models trained on extensive compound bioactivi...
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...
Peptides are able to bind to difficult disease targets with high potency and specificity, providing great opportunities to meet unmet medical requirements. Nevertheless, the unique features of peptides, such as their small size, high structural flexi...
Expert opinion on drug metabolism & toxicology
39893552
INTRODUCTION: Drug-induced liver injury (DILI) is a leading cause of acute liver failure. Hepatotoxicity typically occurs only in a subset of individuals after prolonged exposure and constitutes a major risk factor for the termination of drug develop...
INTRODUCTION: Irritable bowel syndrome (IBS) is a common gastrointestinal disorder that is often therapeutically challenging. While research has advanced our understanding of IBS pathophysiology, developing precise models to predict drug response and...
The blood brain barrier (BBB) is an endothelial-derived structure which restricts the movement of certain molecules between the general somatic circulatory system to the central nervous system (CNS). While the BBB maintains homeostasis by regulating ...
INTRODUCTION: The landscape of early drug discovery is rapidly evolving, fueled by significant advancements in artificial intelligence (AI) and machine learning (ML), which are transforming the way drugs are discovered. As traditional drug discovery ...
Clinical trials are pivotal in drug development yet fraught with uncertainties and resource-intensive demands. The application of AI models to forecast trial outcomes could mitigate failures and expedite the drug discovery process. This review discus...
Approaches to artificial intelligence and machine learning (AI/ML) continue to advance in the field of drug development. A sound understanding of the underlying concepts and guiding principles of AI/ML implementation is a prerequisite to identifying ...
Drug repurposing identifies new therapeutic uses for the existing drugs originally developed for different indications, aiming at capitalizing on the established safety and efficacy profiles of known drugs. Thus, it is beneficial to bypass of early s...