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

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abinittio:add-dis-solved-tools
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Add Dis-Solved BBB predictor, ADMET toolkit, and DoseTrack#74
abinittio wants to merge 1 commit intolmmentel:masterfrom
abinittio:add-dis-solved-tools

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Adds three Python-based tools to the Machine Learning section:

  • StereoAwareGNN - Stereo-aware graph neural network for BBB permeability prediction with explicit 3D stereochemical encoding (0.96 external AUC).
  • Insilico Drug Discovery Toolkit - Comprehensive ADMET prediction suite covering monoamine transporter profiling, hERG cardiotoxicity, CYP450 metabolism, and abuse liability scoring.
  • DoseTrack - Mechanistic PK/PD simulation for lisdexamfetamine with Michaelis-Menten kinetics, RK4 ODE solver, validated against 3 published datasets.

All tools are built with RDKit, PyTorch, and PyTorch Geometric. Free and open-source with live web apps on Streamlit.

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