This directory contains datasets, taken from the literature, of protein-ligand complexes that can be used for structured based pharmacophore-elucidation.
The following datasets are included:
- CommonHitsApproach
- ERalpha
- KinaseInhibitors
- InsulinGF
- Rhinovirus
- Tyrosine Kinase
- Cruft
- Plip
Each one consists of a set of pdb files, a smi file containing the smiles of the ligands present in each protein-ligand complex as well as a pdb file for each ligand.
Because there are a lot pdb files, they are not stored in this repository. However, the datasets can be downloaded automatically running the script create_dataset.py:
python create_dataset.py