03.12.2021
Data and result files for machine learning experiments in drug discovery

All files with the extension .dwar are DataWarrior files.
DataWarrior is an open source tool for data visualization (http://www.openmolecules.org/datawarrior/)

Input data files with molecular structures, descriptors and properties

molecules_apixaban01.dwar
molecules_apixaban02.dwar
molecules_apixaban03.dwar

molecules_rosuvastatin01.dwar
molecules_rosuvastatin02.dwar
molecules_rosuvastatin03.dwar

molecules_sofosbuvir01.dwar
molecules_sofosbuvir02.dwar
molecules_sofosbuvir03.dwar

Result files
Contain name of the machine learning method, successive fraction for the training data (SuccessiveFractionModel), Number of test objects, Successive error median avr, and the standarddeviation of the avr.

Result file for the the high to low sorted data
results_h2l.dwar

Result file for the the low to high sorted data
results_l2h.dwar

Result file for the the shuffled data
results_shuffled.dwar