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--- |
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dataset_info: |
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features: |
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- name: smiles |
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dtype: string |
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- name: labels |
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sequence: int64 |
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- name: mask |
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sequence: int64 |
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- name: MW |
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dtype: float64 |
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- name: LogP |
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dtype: float64 |
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- name: TPSA |
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dtype: float64 |
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- name: Complexity |
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dtype: float64 |
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splits: |
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- name: train |
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num_bytes: 1605736737.3156543 |
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num_examples: 350183 |
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- name: test |
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num_bytes: 401435330.6843458 |
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num_examples: 87546 |
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download_size: 31528613 |
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dataset_size: 2007172068 |
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configs: |
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- config_name: default |
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data_files: |
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- split: train |
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path: data/train-* |
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- split: test |
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path: data/test-* |
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tags: |
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- chemistry |
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size_categories: |
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- 100K<n<1M |
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task_categories: |
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- tabular-classification |
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license: cc-by-sa-3.0 |
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--- |
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## ChEMBL Drug-Target Activity Dataset |
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This dataset was extracted from [`ChEMBL34` database](https://doi.org/10.6019/CHEMBL.database.34). It is designed for multitask classification of drug-target activities. It links compound structures with activity data for multiple assays, enabling multitask learning experiments in drug discovery. Key features of the dataset include: |
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### Multitask Format |
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- Each assay ID is treated as a separate binary classification task. |
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- Binary labels (0 for inactive, 1 for active) and masks (indicating valid labels) are provided for each task. |
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### ChEMBL Assay IDs |
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This dataset includes 281 ChEMBL assays, corresponding to 281 binary-classification tasks. You can find the full list of assay_ids (same sequence as in labels and mask) in the [assay_ids.json](assay_ids.json) file. |
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Detail of the assays can be found from [ChEMBL Assays](https://www.ebi.ac.uk/chembl/explore/assays/). |
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### Column Descriptions |
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| **Column Name** | **Description** | |
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|------------------|----------------------------------------------------------------------------------------------------------| |
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| **smiles** | Simplified Molecular Input Line Entry System (SMILES) representation of chemical compounds. | |
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| **labels** | A list of length = number of tasks. Could be 0 for inactive, 1 for active, and -1 for missing labels | |
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| **mask** | A list of length = number of tasks. Could be 0 for non-present and 1 for present and valid label | |
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| **chembl_id** | Unique identifier for the compound in the ChEMBL database. | |
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| **MW** | Molecular weight of the compound, representing the sum of atomic masses in Daltons (g/mol). | |
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| **LogP** | Partition coefficient (LogP) of the compound, indicating its lipophilicity or hydrophobicity. | |
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| **TPSA** | Topological polar surface area of the compound, reflecting the molecule's polarity and transportability. | |
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| **Complexity** | Molecular complexity, measured as the fraction of sp³ hybridized carbons in the molecule (0–1 range). | |
