Datasets:
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---
dataset_info:
features:
- name: smiles
dtype: string
- name: labels
sequence: int64
- name: mask
sequence: int64
- name: MW
dtype: float64
- name: LogP
dtype: float64
- name: TPSA
dtype: float64
- name: Complexity
dtype: float64
splits:
- name: train
num_bytes: 1605736737.3156543
num_examples: 350183
- name: test
num_bytes: 401435330.6843458
num_examples: 87546
download_size: 31528613
dataset_size: 2007172068
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: test
path: data/test-*
tags:
- chemistry
size_categories:
- 100K<n<1M
task_categories:
- tabular-classification
---
## ChEMBL Drug-Target Activity Dataset
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:
### Multitask Format
- Each assay ID is treated as a separate binary classification task.
- Binary labels (0 for inactive, 1 for active) and masks (indicating valid labels) are provided for each task.
### ChEMBL Assay IDs
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.
Detail of the assays can be found from [ChEMBL Assays](https://www.ebi.ac.uk/chembl/explore/assays/).
### Column Descriptions
| **Column Name** | **Description** |
|------------------|----------------------------------------------------------------------------------------------------------|
| **smiles** | Simplified Molecular Input Line Entry System (SMILES) representation of chemical compounds. |
| **labels** | A list of length = number of tasks. Could be 0 for inactive, 1 for active, and -1 for missing labels |
| **mask** | A list of length = number of tasks. Could be 0 for non-present and 1 for present and valid label |
| **chembl_id** | Unique identifier for the compound in the ChEMBL database. |
| **MW** | Molecular weight of the compound, representing the sum of atomic masses in Daltons (g/mol). |
| **LogP** | Partition coefficient (LogP) of the compound, indicating its lipophilicity or hydrophobicity. |
| **TPSA** | Topological polar surface area of the compound, reflecting the molecule's polarity and transportability. |
| **Complexity** | Molecular complexity, measured as the fraction of sp³ hybridized carbons in the molecule (0–1 range). | |