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---
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)
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