Table 1. Public Toxicology Databases Available and the Best Performing Ml Models References by Toxicity End Point.
| Toxicity end point | Database Name | ML models references |
|---|---|---|
| Cardiotoxicity (hERG binding) | PubChem bioassay28 and CHEMBL bioactivity29 | (30−34) |
| Acute oral toxicity (LD50) | Li et al. set:35−37 admetSAR, MDL Toxicity, EPA Toxicity Estimation Software Tool. SuperToxic39 | (12, 38) |
| Hepatotoxicity (DILI) | Liver Toxicity Knowledge Base (LTKB)40 LiverTox42 Hepatox43 | (14, 41) |
| Nuclear Receptor and Stress Response panels | Tox2144 | (8, 10, 45, 46) |
| Mutagenicity | Ames data collection47 | (47−49) |
| Carcinogenicity | Carcinogenic Potency Database (CPDB)50 | (51) |
| General Toxicity | TOXNET52 Toxin and Toxin Target Database (T3DB)55 SIDER | (12, 53, 54) |