Discovery & Property Prediction

Deep learning libraries, ADMET prediction, QSAR, and compound libraries for early-stage drug discovery.

Tutorials Tools Datasets Awesome Lists Blogs Getting Started

Tutorials

TeachOpenCADD — Drug Discovery Track

Talktorials T011-T022 covering binding site detection, docking, ADMET prediction, and advanced ML for drug discovery.

Binding site detection Docking ADMET prediction Advanced ML

Practical Cheminformatics — Drug Discovery Jupyter

Notebooks covering QSAR, active learning, and practical drug discovery workflows.

QSAR Active learning

AI in Drug Discovery: Hands-on Modeling of Safety Data

Srijit Seal · Level: Intermediate Practical ML/AI models for drug discovery, aimed at life science and safety sciences backgrounds.

QSAR modeling Toxicity prediction Model validation Interpretability

Tools

Deep Learning Libraries

DeepChem Comprehensive ML library DGL-LifeSci GNN library for life science applications Chemprop Message passing neural networks TorchDrug GNN-based library

Cheminformatics & ADMET

RDKit Core cheminformatics toolkit Open Drug Discovery Toolkit ADMET prediction TDC Therapeutics Data Commons — ML benchmarks for drug discovery

Datasets

TDC Therapeutics Data Commons — drug discovery datasets Various MoleculeNet ADMET, toxicity benchmarks 700K+ molecules ChEMBL Bioactivity data 2M+ compounds DrugBank Approved and investigational drugs 15K+ drugs ZINC Virtual screening compounds 250M+

Awesome Lists

Drug discovery ML Drug discovery resources Computational biology

Blogs & Newsletters

Practical Cheminformatics Drug discovery, generative AI AI in Drug Discovery Industry and academic perspectives

Getting Started


conda create -n drugdiscovery python=3.10
conda activate drugdiscovery
 
pip install rdkit deepchem jupyter pandas scikit-learn

Drug Discovery Targets, Response & Repurposing