A curated collection of open-source learning materials, tools, and libraries for computational drug discovery and cheminformatics.
- AspirinCode's Collection - Extensive repository tracking new papers, libraries, and tools in AI-driven drug discovery
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Volkamer Lab Teaching Materials - Course and resources from the Volkamer lab
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ML for Drug Discovery Course - A course that focuses on fundamental concepts and methods
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MLDD24 - Machine Learning in Drug Discovery - Course materials for the 2024 course
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CBR Teaching Notebooks - Repo for the course
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Gould Group AIDD Workshops - Code and instructions for the workshop sessions
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Valence Labs Summer School 2024 - Summer school on ML for drug discovery
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Python For Cheminformatics-Driven Molecular Docking - Workshop on molecular docking
- ML for Drug Discovery Book Notebooks - Companion coding notebooks for upcoming book Machine Learning for Drug Discovery
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Pat Walters' Blog - Practical cheminformatics insights and tutorials
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Srijit Seal's Blog - AI and drug discovery perspectives
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In the Pipeline - Derek Lowe's pharmaceutical industry and drug discovery blog
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MoleculeInsight - Modern drug discovery blog, has some nice computational drug discovery posts
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ChemJam - Med chem blog
A collection of tools and libraries (and data) I've used, experimented with, or found interesting. This is not exhaustive and there are many excellent tools out there!
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ChEMBL - Database of bioactive molecules
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PubChem - Large collection of chemical information
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COCONUT - Natural products database
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RDKit - Popular cheminformatics library
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Datamol - Open-source toolkit for drug discovery
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DrugEx - Open-source library for drug discovery
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REINVENT4 - Molecular design tool
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mrl - Python library for molecular reinforcement learning
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TorchDrug - ML platfrom for drug discovery
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Open Targets - Target selection resource
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ADMET-AI - ADMET prediction platform
To be expanded with more tools as I explore them
Maintained by Allegheny Biosciences | Last updated: September 2025