ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design

Keir Adams, Kento Abeywardane, Jenna C. Fromer, Connor W. Coley
2/12/2026

No official code found. Best implementation: coleygroup/shepherd (92 stars, MIT, last commit 2026-03-31).

Semantic Scholar

Code Implementations(1)

coleygroup/shepherdCommunity64%
MIT

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

9211Shell, PythonOct 21, 20246 months agoMIT
drug-designdrug-discoverygenerative-ai

Cite this paper

@article{adams2026shepherd,
  title  = {ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design},
  author = {Keir Adams and Kento Abeywardane and Jenna C. Fromer and Connor W. Coley},
  year   = {2026},
  url    = {https://api.semanticscholar.org/CorpusID:cdb6254bf0ab2a77c9d355d7a8b916705aa4bccf},
  journal = {ICLR 2025 2025}
}

Discussion