toxicity-predictions

Here are 2 public repositories matching this topic...

siddharth70286-design / MSTP-Molecular-Structure-And-Toxicity-Predictor-

AI-powered cheminformatics platform integrating Random Forest and Graph Neural Networks for molecular visualization and toxicity prediction.

machine-learning cheminformatics python-library computational-chemistry drug-discovery graph-neural-networks pytorch-geometric rdkit-chem toxicity-predictions molecular-ai

Updated Aug 31, 2026
Python

hossein-noorollahi / PDRA

Star

Post Drug repurposing analysis utilizing ADME screening, toxicity predictions with Tox21, and QSAR modeling to evaluate absorption, distribution, metabolism, and excretion profiles, predict toxicities, and assess molecular activity. This streamlined workflow accelerates drug discovery while ensuring safety and efficacy.

qsar-modeling adme-screening toxicity-predictions

Updated Aug 31, 2025
Jupyter Notebook

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