Dataset | Hybrid Ligand- and Structure-Based Drug Design Invoked through Square Attention in Protein-Ligand Transformer.
Abstract
Training dataset used in our paper Hybrid Ligand- and Structure-Based Drug Design Invoked through Square Attention in Protein-Ligand Transformer. This contains two types of data: tables of affinities between the proteins and the ligands as true labels on the model training (*.txt). feature vectors from protein residues and ligand atoms used for the inputs on the model training and inference (*.joblib).
Fields of Study & Subjects
Computational Drug Discovery Methods
Machine Learning in Bioinformatics
Protein Degradation and Inhibitors
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 9 February 2026
- Document type
- Dataset