Artificial intelligence (AI) has emerged as a powerful tool that harnesses anthropomorphic
knowledge and provides expedited solutions to complex challenges. Remarkable …

Abstract Design-Make-Test-Analyse (DMTA) is the discovery cycle through which molecules
are designed, synthesised, and assayed to produce data that in turn are analysed to inform …

Diabetes mellitus, a chronic metabolic disorder, continues to be a major public health issue
around the world. It is estimated that one in every two diabetics is undiagnosed. Early …

Most drugs are mainly metabolized by cytochrome P450 (CYP450), which can lead to drug–
drug interactions (DDI). Specifically, time-dependent inhibition (TDI) of CYP3A4 isoenzyme …

The global cost-benefit analysis of pesticide use during the last 30 years has been
characterized by a significant increase during the period from 1990 to 2007 followed by a …

Artificial intelligence (AI) has emerged as a powerful tool that harnesses anthropomorphic
knowledge and provides expedited solutions to complex challenges. Remarkable …

Background: To prioritize compounds with a higher likelihood of success, artificial
intelligence models can be used to predict absorption, distribution, metabolism, excretion …

Toxicity is a roadblock that prevents an inordinate number of drugs from being used in
potentially life-saving applications. Deep learning provides a promising solution to finding …

The multi‐step retrosynthesis problem can be solved by a search algorithm, such as Monte
Carlo tree search (MCTS). The performance of multistep retrosynthesis, as measured by a …

The swift progress of artificial intelligence (AI) is fundamentally altering the terrain of drug
discovery, carrying the substantial potential to accelerate the pinpointing of new drugs and …