Open-source software and tools that bridge computational chemistry and machine learning to accelerate the drug design process.
At D3ML, we believe that the future of pharmaceutical research lies at the intersection of molecular science and artificial intelligence. Our mission is to develop and share cutting-edge computational tools that empower researchers worldwide to discover life-saving medicines faster and more efficiently. By combining deep expertise in cheminformatics, molecular modeling, and machine learning, we're building the open-source infrastructure that will power the next generation of drug discovery.
Tools for molecular visualization, property prediction, and structure-activity relationship analysis.
End-to-end machine learning workflows designed specifically for cheminformatics and drug discovery.
Community-driven libraries and utilities that integrate with existing scientific Python ecosystems.
Check out our open-source repositories and join our community.
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