toxicology machine learning

Combining machine learning models of in vitro and in vivo bioassays improves rat carcinogenicity prediction.

We aimed to develop and combine computational QSAR models of novel bioassays for the prediction of IVRC results and compare with existing software.

QSAR ligand dataset for modelling mutagenicity, genotoxicity, and rodent carcinogenicity.

We built a series of datasets based on our QSAR models of novel bioassays for the prediction of IVRC results and compare with existing software.