GGL-Tox: Geometric Graph Learning for Toxicity Prediction

• Published in: Journal of chemical information and modeling Vol. 61; no. 4; pp. 1691 - 1700
• Main Authors: Jiang, Jian, Wang, Rui, Wei, Guo-Wei
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 26.04.2021
• Subjects: Algorithms; Chemical Information; Decision trees; Machine learning; Toxicity; Toxicology

Toxicity analysis is a major challenge in drug design and discovery. Recently significant progress has been made through machine learning due to its accuracy, efficiency, and lower cost. US Toxicology in the 21st Century (Tox21) screened a large library of compounds, including approximately 12 000 e...