Workflows

The tutorial for this workflow can be found on Galaxy Training Network

This workflow is used for the virtual screening of the SARS-CoV-2 main protease (de.NBI-cloud, STFC). It includes Charge enumeration, Generation of 3D conformations, Preparation of active site for docking using rDock, Docking, Scoring and Selection of compounds available. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

This workflow combines SDF files from all fragments into a single dataset and filters to include only the lowest (best) scoring pose for each compound. This file of optimal poses for all ligands is used to compare to a database of Enamine and Chemspace compounds to select the best scoring 500 matches. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

This workflow generates binding scores that correlate well with binding affinities using an additional tool TransFS, developed at Oxford University. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

This workflow generates binding scores that correlate well with binding affinities using an additional tool SuCOS Max, developed at Oxford University. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

Docking performed by rDock using as 3 different kind of inputs. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

This workflow generates a file describing the active site of the protein for each of the fragment screening crystal structures using rDock s rbcavity. It also creates a single hybrid molecule that contains all the ligands - the "frankenstein" ligand. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

This workflow is used form the preparation of protein and ligands for docking. More info can be found at https://covid19.galaxyproject.org/cheminformatics/

This workflow employs a recombination detection algorithm (GARD) developed by Kosakovsky Pond et al. and implemented in the hyphy package. More info can be found at https://covid19.galaxyproject.org/genomics/

Analysis of S-protein polymorphism. This workflow includes: obtaining coding sequences of S proteins from a diverse group of coronaviruses and generating amino acid alignments to assess conservation of the polymorphic location. More info can be found at https://covid19.galaxyproject.org/genomics/