DESPOT: Direction-Enhanced Scoring POTentials
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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.
