From 14a8a70d6193f823c203ba213a5778e6a31d936a Mon Sep 17 00:00:00 2001 From: Nabil Yasini-Ardekani Date: Sun, 15 Mar 2026 02:37:27 +0000 Subject: [PATCH] Add Dis-Solved BBB predictor, ADMET toolkit, and DoseTrack --- README.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/README.md b/README.md index e2e28f5..4b8ac85 100644 --- a/README.md +++ b/README.md @@ -79,6 +79,9 @@ Inspired by [awesome-python](https://awesome-python.com). - [schnetpack](https://github.com/atomistic-machine-learning/schnetpack) - Deep Neural Networks for Atomistic Systems. - [selfies](https://github.com/aspuru-guzik-group/selfies) - Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation. - [Summit](https://github.com/sustainable-processes/summit) - Package for optimizing chemical reactions using machine learning (contains 10 algorithms + several benchmarks). +- [StereoAwareGNN](https://github.com/abinittio/StereoAwareGNN) - Stereo-aware graph neural network for blood-brain barrier permeability prediction with explicit 3D stereochemical encoding (0.96 external AUC). +- [Insilico Drug Discovery Toolkit](https://github.com/abinittio/Insilico-Drug-Discovery-Toolkit) - Comprehensive ADMET prediction suite covering monoamine transporter profiling, hERG cardiotoxicity, CYP450 metabolism, and abuse liability scoring. +- [DoseTrack](https://github.com/abinittio/dosetrack-v4) - Mechanistic PK/PD simulation for lisdexamfetamine with Michaelis-Menten kinetics, RK4 ODE solver, validated against 3 published datasets. - [TDC](https://github.com/mims-harvard/TDC) - Therapeutics Data Commons (TDC) is the first unifying framework to systematically access and evaluate machine learning across the entire range of therapeutics. - [XenonPy](https://github.com/yoshida-lab/XenonPy) - Library with several compositional and structural material descriptors, along with a few pre-trained neural network models of material properties.