Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World.
Seal S, Mahale M, García-Ortegón M, Joshi CK, Hosseini-Gerami L, Beatson A, Greenig M, Shekhar M, Patra A, Weis C, Mehrjou A, Badré A, Paisley B, Lowe R, Singh S, Shah F, Johannesson B, Williams D, Rouquie D, Clevert DA, Schwab P, Richmond N, Nicolaou CA, Gonzalez RJ, Naven R, Schramm C, Vidler LR, Mansouri K, Walters WP, Wilk DD, Spjuth O, Carpenter AE, Bender A.
Seal S, et al. Among authors: mansouri k.
Chem Res Toxicol. 2025 May 19;38(5):759-807. doi: 10.1021/acs.chemrestox.5c00033. Epub 2025 May 2.
Chem Res Toxicol. 2025.
PMID: 40314361
Free PMC article.
Review.
However, toxicity-related end points have always been challenging to evaluate experimentally with respect to in vivo translation due to the required resources for human and animal studies; this has impacted data availability in the field. ...We focus on five crucial pillar …
However, toxicity-related end points have always been challenging to evaluate experimentally with respect to in vivo translation due …