Aqueous Solubility Database (AqSolDB)

Dataset Overview

AqSolDB is a dataset containing solubility values for 9,982 distinct compounds, compiled from nine different publicly available aqueous solubility datasets.

Dataset Information

• Language: English
• License: MIT
• Source: Curated
• Task Category: Tabular Regression
• Tags: Chemistry, Cheminformatics
• Size Category: 1K < n < 10K
• Config Name: AqSolDB

Data Files

• Config: AqSolDB
  • Test Set:
    • Path: AqSolDB/test.csv
    • File Size: 578736 bytes
    • Samples: 2494
  • Training Set:
    • Path: AqSolDB/train.csv
    • File Size: 1737344 bytes
    • Samples: 7488

Features

• ID: string
• Name: string
• InChI: string
• InChIKey: string
• SMILES: string
• Solubility: float64
• SD: float64
• Ocurrences: int64
• Group: string
• MolWt: float64
• MolLogP: float64
• MolMR: float64
• HeavyAtomCount: float64
• NumHAcceptors: float64
• NumHDonors: float64
• NumHeteroatoms: float64
• NumRotatableBonds: float64
• NumValenceElectrons: float64
• NumAromaticRings: float64
• NumSaturatedRings: float64
• NumAliphaticRings: float64
• RingCount: float64
• TPSA: float64
• LabuteASA: float64
• BalabanJ: float64
• BertzCT: float64
• ClusterNo: int64
• MolCount: int64
• group: string

Citation

@article{ author = {Murat Cihan Sorkun, Abhishek Khetan & Süleyman Er}, title = {AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds}, journal = {Scientific Data}, year = {2019}, volume = {6}, number = {143}, month = {aug}, url = {https://www.nature.com/articles/s41597-019-0151-1}, publisher = {Springer Nature} }