Highlights•The deep learning method could effectively represent the molecular structure and
predict molecular property through diversified models.•One, two, and three-dimensional …

Toxicity prediction is a critical step in the drug discovery process that helps identify and
prioritize compounds with the greatest potential for safe and effective use in humans, while …

Abstract Machine learning and artificial intelligence approaches have revolutionized
multiple disciplines, including toxicology. This review summarizes representative recent …

Over the past few decades, data-driven machine learning (ML) has distinguished itself from
hypothesis-driven studies and has recently received much attention in environmental …

The aquatic ecosystem is the final destination of most industrial residues and agrochemicals
resulting in organisms being exposed to a complex mixture of contaminants. Nanomaterials …

Site‐specific drug delivery [SSDD] is a smart localized and targeted delivery system that is
used to improve drug efficiency, decrease drug‐related toxicity, and prolong the duration of …

In the field of drug discovery, there is a substantial challenge in seeking out chemical
structures that possess desirable pharmacological, toxicological, and pharmacokinetic …

Toxicity is paramount for comprehending compound properties, particularly in the early
stages of drug design. Due to the diversity and complexity of toxic effects, it became a …