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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
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