coleygroup/shepherd
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
Shepherd helps drug discovery scientists design new molecules with specific desired 3D characteristics. You provide a target 3D interaction profile, and it generates novel molecular structures in their 3D conformations that match those profiles. This tool is for medicinal chemists and computational chemists working on bioisosteric drug design.
Use this if you need to generate new molecular structures that exhibit specific 3D interaction profiles for drug design.
Not ideal if you are looking for a tool to analyze existing molecules or score their 3D similarity rather than generate new ones.
Stars
91
Forks
11
Language
Python
License
MIT
Category
Last pushed
Jan 29, 2026
Commits (30d)
0
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