---
dataset_info:
  features:
  - name: smiles
    dtype: string
  - name: logS
    dtype: float64
  - name: molecule_chembl_id
    dtype: string
  - name: assay_description
    dtype: string
  - name: MW
    dtype: float64
  - name: LogP
    dtype: float64
  - name: TPSA
    dtype: float64
  - name: Complexity
    dtype: float64
  splits:
  - name: train
    num_bytes: 2499984.4224180733
    num_examples: 12889
  - name: test
    num_bytes: 625141.5775819265
    num_examples: 3223
  download_size: 1449047
  dataset_size: 3125126
configs:
- config_name: default
  data_files:
  - split: train
    path: data/train-*
  - split: test
    path: data/test-*
license: apache-2.0
tags:
- chemistry
size_categories:
- 10K<n<100K
task_categories:
- tabular-regression
---

## ChEMBL Aqueous Solubility Dataset

The data was extracted from [ChEMBL's Activity Database](https://www.ebi.ac.uk/chembl/explore/activities/QUERYSTRING:src_id%3A52?description=SARS-CoV-2%20data).
It has been:
- Filtered to remove non Aqueous Solubility Entries
- Standardized various Aqueous Solubility Units (e.g., nM, μg/mL, μg·mL−¹) to LogS.
- Refined using established datasets from previous research.


| **Column Name** | **Description**                                                                                           |
|------------------|----------------------------------------------------------------------------------------------------------|
| **smiles**       | Simplified Molecular Input Line Entry System (SMILES) representation of chemical compounds.              |
| **logS**         | Logarithm of the solubility of a compound in water.                                                      |
| **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).    |