---
configs:
- config_name: split
  data_files: data.csv
- config_name: labels
  data_files: labels/*.csv
license: mit
---
# Overview
We present MoleculeCLA: a large-scale dataset consisting of approximately 140,000 small molecules derived from computational ligand-target binding analysis, providing nine properties that cover chemical, physical, and biological aspects.

| Aspect   | Glide Property (Abbreviation) | Description                                   | Molecular Characteristics     |
|----------|--------------------------------|-----------------------------------------------|------------------------------|
| Chemical | glide\_lipo (lipo)             | Hydrophobicity                                | Atom type, number            |
|          | glide\_hbond (hbond)           | Hydrogen bond formation propensity            | Atom type, number            |
| Physical | glide\_evdw (evdw)             | Van der Waals energy                          | Size and polarizability      |
|          | glide\_ecoul (ecoul)           | Coulomb energy                                | Ionic state                  |
|          | glide\_esite (esite)           | Polar thermodynamic contribution              | Polarity                     |
|          | glide\_erotb (erotb)           | Rotatable bond constraint energy              | Rotational flexibility       |
|          | glide\_einternal (einternal)   | Internal torsional energy                     | Rotational flexibility       |
| Biological | docking\_score (docking)      | Docking score                                 | Binding affinity              |
|          | glide\_emodel (emodel)         | Model energy                                  | Binding affinity              |

# Data Format
- The 'data.csv' file contains information on scaffold splitting for training, testing, and validation sets, along with the SMILES representations of molecules and their corresponding molecular IDs for identification.

- The 'labels/*.csv' file contains data on molecular properties derived from binding analysis, along with their corresponding molecule IDs, Each file name corresponds to a specific protein target name.

- The 'diversity_molecule_set.pkl' file contains the 3D coordinates of molecules, necessary for 3D-based molecular representation learning methods.

[View All Related Code on GitHub](https://github.com/Zhenger959/MoleculeCLA/edit/main/README.md)