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Table 1 List of Galaxy Tools developed as part of GCAC: The GCAC suite comprises mainly four major tasks. Each task contains one repository and at least one tool associated with it. The GCAC tools are available in galaxy main toolshed (

From: GCAC: galaxy workflow system for predictive model building for virtual screening

Major Tasks Toolshed Repositories Tool Name Description
Descriptor Calculation padel_descriptor_calculation PaDEL­Descriptor calculates descriptors for active and inactive datasets.
activity_files_merge Merge Activity Files assigns response values and merges positive and negative datasets.
redundant_entries_remove Remove Redundancy removes redundant entries of molecules.
Feature Selection feature_selection Feature Selector selects best features subset
Model Building and Prediction csv_to_rdata Prepare input file converts csv_files to RData format
rcaret_classification_model R-Caret Classification Model-Builder builds classification model using ‘caret’ R package
activity_predict Predict Activity predicts activity of molecules using their descriptor file (prediction set) and supplied model.
Candidate Compound Extraction candidate_compound_select Candidate Compound Selector selects compound name or ids of interesting molecules based on certain cutoff range.
compound_id_extract Compound­ID Extractor extracts compound IDs to be used in downstream compound extraction from sdf files
mayatools_extract ExtractFromSDFiles provides sdf file of extracted compounds from the prediction set