ChemAgents

MCP server reproducing Rassabina & Fedorov 2025 (Plants 14, 3253): in-silico toxicology of Heracleum sosnowskyi metabolites — clustering, LD50, hepato/DILI/cardio/carcinogenicity, applicability domain, synthesis cost. Open-source analogues of the Syntelly platform (RDKit, t-SNE, CatBoost/XGBoost on TDC/TOXRIC, ASKCOS).

MCP server reproducing Nikitin et al. 2025 (Pharmaceutics 17, 1573): antitarget-LD50 computational toxicology, inverse docking, hERG/safety panel. Turns every figure/statistic of the paper into MCP tools over the public ld50-antitargets dataset.

Reproducibility package for the JCIM manuscript on random-matrix diagnostics of molecular docking: antitarget docking profiles are low-rank (effective dimension ~2 over 44 targets) and add no predictive increment over molecular structure. Code + processed data + figures.