Modelling data and model results Tox21

The data sets accompany the manuscript 

• 10.1101/2023.11.15.567095

The data sets rely on previous work from 

M. Lovrić, "Razvoj i primjena modela za procjenu ekotoksikoloških rizika bioaktivnih kemijskih spojeva", Disertacija, Sveučilište u Zagrebu, Prirodoslovno-matematički fakultet, Zagreb, 2021. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:217:730117

and

Lovrić M, Malev O, Klobučar G, Kern R, Liu JJ, Lučić B. Predictive Capability of QSAR Models Based on the CompTox Zebrafish Embryo Assays: An Imbalanced Classification Problem. Molecules. 2021 Mar 15;26(6):1617. doi: 10.3390/molecules26061617

the original data was downloaded from the Tox21 challenge https://tripod.nih.gov/tox21/challenge/data.jsp 

The files comprise of:

1. tox21_desc_p194.csv   - descriptor data for the prepared Tox21 data set
2. tox21_fp_all.csv - fingerprint and maccs data for the prepared Tox21 data set
3. tox21_target_all.csv - 12 binary Tox21 target(labels) 
4. standardizer_pipeline.xml - structure standardizer pipeline for ChemAxon Standardizer 
5. tox21_models_metadata.json - model metadata such as sklearn hyperparameters and descriptor feature lists