Research Object Crate for Cheminformatics - XChem combined

Original URL: https://workflowhub.eu/workflows/18/ro_crate?version=1

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/

Author
Tim Dudgeon, Simon Bray, Gianmauro Cuccuru, Björn Grüning, Rachael Skyner, Jack Scantlebury, Susan Leung, Frank von Delft
License
MIT

Contents

Main Workflow: Cheminformatics - XChem combined
Size: 38448 bytes
Main Workflow Diagram: Cheminformatics-0-XChem_combined.svg
Size: 5969 bytes
Main Workflow Description: Cheminformatics-0-XChem_combined.cwl
Size: 1908 bytes