Published August 30, 2020 | Version 1.1
Dataset Open

829 drug-like molecules intrinsic solubility dataset

Authors/Creators

  • 1. TU Graz, Know-Center
  • 2. Know-Center
  • 3. National University of Singapore
  • 4. Institute Ruđer Bošković

Description

Data collection, curation as well as feature calculation are described in 10.26434/chemrxiv.12746948

Please cite the paper if you intend to use the data.

  1. descriptors.csv - File with SMILES index and descriptor data
  2. fingerprints.csv - File with SMILES index and fingerprints
  3. solubility_data.csv - File with SMILES index, splitting indices and target: logS0

Notes

There are no changes in the solubility data from Version 1.0. The filetype is changed to csv and two additional tables were added.

Files

descriptors.csv

Files (9.5 MB)

Name Size Download all
md5:fd4d27288d8a8da458ecc7419b4a1662
869.6 kB Preview Download
md5:3afba2fd4859927dd7287a3b09ba27ac
8.5 MB Preview Download
md5:e8d8bd4201821bb98486efcfbfd575a3
34.8 kB Preview Download

Additional details

Related works

Is supplemented by
Preprint: 10.26434/chemrxiv.12746948 (DOI)