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--- |
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license: apache-2.0 |
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task_categories: |
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- feature-extraction |
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tags: |
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- chemistry |
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- smiles |
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- cheminformatics |
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pretty_name: Druglike - Augmented SMILES Dataset |
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size_categories: |
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- 10M<n<100M |
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--- |
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# Druglike - Augmented SMILES Dataset |
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This dataset is derived from various datasets which were collated, deduped, and processed to create a comprehensive collection of druglike molecules. The combined dataset has been canonicalized using RDKit (2024.9.4) to ensure structural consistency. |
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To enhance molecular diversity, 33% of the dataset was randomly sampled and augmented using RDKit's `Chem.MolToRandomSmilesVect` function, following an approach similar to NVIDIA's *molmim* method for SMILES augmentation. |
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### Dataset Overview: |
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- Sources: |
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- [Druglike molecule datasets for drug discovery](https://zenodo.org/records/7547717) [](https://doi.org/10.5281/zenodo.7547717) |
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- [BindingDB (ligand-target-affinity dataset)](https://www.bindingdb.org/rwd/bind/info.jsp) |
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- [ZINC12 (all clean subset)](https://zinc12.docking.org/subsets/all-clean) |
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- [ZINC20 (subset 1 and 2)](https://zinc20.docking.org/) |
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- Canonicalization: RDKit (2024.9.4) |
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- Augmentation: Random SMILES generation for 33% of the original dataset |
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