DESPOT: Direction-Enhanced Scoring POTentials

Overview

This repository contains the dataset accompanying the paper:

DESPOT: Direction-Enhanced Scoring POTentials 
Robin Poelmans, Bence Bruncsics, Adam Arany, Wout Van Eynde, Ahmed Shemy, Yves Moreau, Arnout RD Voet
bioRxiv 2026.03.31.714140; doi: https://doi.org/10.64898/2026.03.31.714140

This dataset contains the pre-trained DESPOT models, as well as the CASF-2016 benchmark set with all results and the CROWN and HiQBind training sets.

Contents

| File | Description | Size |
|------|-------------|------|

| metadata.tar.gz | Metadata directory: atom type definitions + training set metadata | 11.9 MB | # Necessary to run DESPOT
| potentials.tar.gz | Trained DESPOT models (DESPOT + DESPOT-DRUGSCORE, for both CROWN and HiQBind training sets) | 1.9 GB | # Necessary to run inference
| casf_2016.tar.gz | CASF-2016 benchmark set: docking poses + raw scores for all functions | 4.2 GB |
| crown_train.tar.gz | CROWN train set (separate .mol2 for receptor and ligand) | 12.5 GB |
| hiqbind_train.tar.gz | HiQBind train set (separate .mol2 for receptor and ligand) | 5.0 GB |

Download and Installation

An automated download and installation pipeline is available in the accompanying GitHub repository:

https://github.com/KUL-LBMD/DESPOT

The pipeline handles downloading, integrity verification, and directory setup. Please refer to the GitHub repository for full instructions.

Quick start

git clone https://github.com/KUL-LBMD/DESPOT.git
cd DESPOT
conda env create -f environment.yml
conda activate DESPOT
pip install -e .

License

This dataset is released under the Creative Commons Attribution 4.0 International (CC BY 4.0) license.

Citation

If you make use of DESPOT in your research, please cite our paper:

DESPOT: Direction-Enhanced Scoring POTentials 
Robin Poelmans, Bence Bruncsics, Adam Arany, Wout Van Eynde, Ahmed Shemy, Yves Moreau, Arnout RD Voet
bioRxiv 2026.03.31.714140; doi: https://doi.org/10.64898/2026.03.31.714140

Contact

For questions about the dataset, please open an issue on the GitHub repository or contact robin.poelmans@kuleuven.be.