Tox21 Data Challenge publication supplementary material

Supplementary materials for Tox21 Data Challenge solution of team Dmlab. Companion to the article "Identifying biological pathway interrupting toxins using multi-tree ensembles" published in the special issue of Frontiers in Environmental Science journal.

The publication is currently under review.

Materials included here:

/configuration/padel-descriptors.conf: Configuration file to generate descriptors & fingerprints in PaDel
/misc/feature_importances_nr-aromatase.csv: top200 most important features by the random forest model for winning track NR-aromatase
/misc/feature_importances_nr-ar.csv: top200 most important features by the random forest model for winning track NR-AR
/misc/feature_importances_sr-p53.csv: top200 most important features by the random forest model for winning track SR-p53
/misc/weights-relief-03.csv: Attribute weights generated by the attribute weighting scheme in RapidMiner
/processes/python/nr-aromatase.py: sample data preparation & modeling for winning track NR-aromatase
/processes/python/nr-ar.py: sample data preparation & modeling for winning track NR-AR
/processes/python/sr-p53.py: sample data preparation & modeling for winning track SR-p53
/processes/rapidminer/4-preparing-final-evaluation-set.rmp: RapidMiner process to generate final evaluation data set
/processes/rapidminer/3-selecting-attributes-by-weights.rmp: RapidMiner process for attribute weighting scheme
/processes/rapidminer/2-remove-missing-values.rmp: RapidMiner process to handle missing data
/processes/rapidminer/1-prepare-descriptions-fingerprints.rmp: RapidMiner process to prepare data set
/processes/knime/2-fingerprint-generation.zip: KNIME process to generate fingeprints
/processes/knime/1-descriptor-generation.zip: KNIME process to generate descriptors