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.

Contents

| File | Description | Size |
|------|-------------|------|
| `atom_type_counts.csv` | Definition file for all internal atom types of DESPOT | 14.8 KB |
| `casf_pdb_ids.txt` | All 285 targets of CASF-2016 | 1.4 KB |
| `casf_2016.tar.gz` | CASF-2016 benchmark set. Subdirectory "benchmark-results" contains raw output for all tested models.  | 3.7 GB |
| `despot_counts_{dataset}.npz` | Raw interaction counts for DESPOT. 3 dataset options: {crown_train, crown_xtal, crown_leaky} | 20 MB |
| `despot_scores_{dataset}.npz` | Score matrices for DESPOT. 3 dataset options: {crown_train, crown_xtal, crown_leaky} | 800 MB |
| `despot_ds_scores_{dataset}.npz` | Score matrices for DESPOT-DS. 3 dataset options: {crown_train, crown_xtal, crown_leaky} | 800 KB |

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
# Follow the setup instructions in the GitHub README

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.