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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 (https://toolshed.g2.bx.psu.edu/repository?repository_id=351af44ceb587e54)

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