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ld50-antitargets
ld50-antitargets PublicThis repository provides docking scores for 12,654 ligands evaluated against 44 toxicity-relevant protein targets from the Bowes safety panel, with corresponding LD50 values reported for mice (intr…
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Toxicodynamics-aware-computational-toxicology
Toxicodynamics-aware-computational-toxicology PublicJupyter Notebook
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mycotoxins-antitargets
mycotoxins-antitargets PublicThis dataset provides docking scores for 434 mycotoxins evaluated against 44 toxicity-relevant protein targets from the Bowes safety panel.
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Repositories
- check_nvidia_gpu Public
- heracleum Public
- canpest Public
- Beyond-RMSE Public
- docking-rmt-diagnostic Public
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.
- tox-antitargets-mcp-server Public
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.
- heracleum-tox-mcp-server Public
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).
- PhenoMap Public
- Mannich-dataset Public
- report_generator Public
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