All Published Workflows
7 workflows that have been reviewed and published
Cheminformatics - XChem combined virtual screening of the SARS-CoV-2
This workflow is used for the virtual screening of the SARS-CoV-2 main protease (de.NBI-cloud, STFC). It includes Charge enum...
Cheminformatics - Filter results
This workflow combines SDF files from all fragments into a single dataset and filters to include only the lowest (best) scori...
Cheminformatics - TransFS scoring
This workflow generates binding scores that correlate well with binding affinities using an additional tool TransFS, develope...
Cheminformatics - SuCOS scoring
This workflow generates binding scores that correlate well with binding affinities using an additional tool SuCOS Max, develo...
Cheminformatics - Docking performed by rDock
Docking performed by rDock using as 3 different kind of inputs. More info can be found at https://covid19.galaxyproject.org...
Cheminformatics - Active site generation
This workflow generates a file describing the active site of the protein for each of the fragment screening crystal structure...
Cheminformatics - Enumerate ligands for docking
This workflow is used form the preparation of protein and ligands for docking. More info can be found at https://covid19.ga...