ShEPhERD Score Documentation#
shepherd-score provides tools for generating/optimizing conformers, extracting interaction profiles,
aligning interaction profiles, and differentiably scoring 3D similarity. It also contains modules to
evaluate conformers generated with ShEPhERD and other generative models.
The formulation of the interaction profile representation, scoring, alignment, and evaluations are found in our preprint ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design.
ShEPhERD: Shape, Electrostatics, and Pharmacophores Explicit Representation Diffusion
Quick Install#
pip install shepherd-score
# With optional dependencies
pip install "shepherd-score[jax]" # JAX support for faster scoring
pip install "shepherd-score[docking]" # Docking evaluation tools
pip install "shepherd-score[all]" # Everything
Performance
Tutorials
Documentation
Citation#
If you use or adapt shepherd_score or ShEPhERD in your work, please cite us:
@inproceedings{
adams2025shepherd,
title={Sh{EP}h{ERD}: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design},
author={Keir Adams and Kento Abeywardane and Jenna Fromer and Connor W. Coley},
booktitle={The Thirteenth International Conference on Learning Representations},
year={2025},
url={https://openreview.net/forum?id=KSLkFYHlYg}
}