README.md

metadata

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. 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 file.

Detail of the assays can be found from ChEMBL 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).