My copy of the Tox21 dataset.
https://github.com/deepchem/deepchem/tree/master/datasets/tox21.csv
download date: 09/11/2018 at 13:59:05
All smiles strings (molecules) have been standardised using
https://github.com/flatkinson/standardiser
Molecules that did not pass standardisation have been removed. Cf. standardisation/errors.smi for such molecules.
All molecules tested on a given toxicity endpoint/target were copied into a specific directory for that target. All toxic molecules for a given target have had their name prefixed with the word "active". Each list of molecules was randomized.
tox21.csv: backup copy of the original data source
targets.txt: list of all toxicity endpoints in the dataset; one per line.
Target names are in the same order than columns
in the tox21.csv file.
TARGET/ligands_std_rand.smi: all toxic molecules for TARGET and all
non toxic molecules; in random order
standardisation/errors.smi: molecules that did not pass standardisation
standardisation/standardised.smi: molecules that passed standardisation
@article{Huang2016,
author = {Huang, Ruili and Xia, Menghang and Nguyen, Dac-Trung and Zhao, Tongan and Sakamuru, Srilatha and Zhao, Jinghua and Shahane, Sampada A. and Rossoshek, Anna and Simeonov, Anton},
title = {Tox21Challenge to Build Predictive Models of Nuclear Receptor and Stress Response Pathways as Mediated by Exposure to Environmental Chemicals and Drugs},
journal = {Frontiers in Environmental Science},
volume = {3},
pages = {85},
year = {2016},
doi = {10.3389/fenvs.2015.00085},
}