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Add Dis-Solved BBB predictor and ADMET toolkit - #74

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Add Dis-Solved BBB predictor and ADMET toolkit#74
abinittio wants to merge 2 commits into
hsiaoyi0504:masterfrom
abinittio:add-dis-solved-tools

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Adds two open-source tools to the Machine Learning section:

  • StereoAwareGNN — stereo-aware GNN for blood-brain barrier permeability prediction with explicit 3D stereochemical encoding (0.96 external AUC, validated on 7,807 compounds).
  • Insilico Drug Discovery Toolkit — comprehensive ADMET prediction suite covering monoamine transporter profiling (0.968 AUC), hERG cardiotoxicity (0.91 AUC), CYP450 metabolism (0.88 AUC), and abuse liability scoring.

Both are free, open-source, and deployed as web apps on Streamlit Community Cloud. Built with RDKit, PyTorch Geometric, and DGL.

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