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--- |
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configs: |
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- config_name: split |
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data_files: data.csv |
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- config_name: labels |
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data_files: labels/*.csv |
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license: mit |
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--- |
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# Overview |
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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. |
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| Aspect | Glide Property (Abbreviation) | Description | Molecular Characteristics | |
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|----------|--------------------------------|-----------------------------------------------|------------------------------| |
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| Chemical | glide\_lipo (lipo) | Hydrophobicity | Atom type, number | |
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| | glide\_hbond (hbond) | Hydrogen bond formation propensity | Atom type, number | |
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| Physical | glide\_evdw (evdw) | Van der Waals energy | Size and polarizability | |
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| | glide\_ecoul (ecoul) | Coulomb energy | Ionic state | |
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| | glide\_esite (esite) | Polar thermodynamic contribution | Polarity | |
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| | glide\_erotb (erotb) | Rotatable bond constraint energy | Rotational flexibility | |
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| | glide\_einternal (einternal) | Internal torsional energy | Rotational flexibility | |
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| Biological | docking\_score (docking) | Docking score | Binding affinity | |
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| | glide\_emodel (emodel) | Model energy | Binding affinity | |
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# Data Format |
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- 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. |
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- 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. |
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- The 'diversity_molecule_set.pkl' file contains the 3D coordinates of molecules, necessary for 3D-based molecular representation learning methods. |
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- The 'docking_id_idx_map.json' file provides the mapping from molecule IDs to the index in the 'diversity_molecule_set.pkl' file. |
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