Prepare a set of PDB structures and identify possible binding sites with Sitemap.
Generate receptor grids with Glide for each site and used to dock ligands
[Requires: SiteMap, Glide] [Keywords: binding site, ensemble docking, grid generation, druggability]
Workflow
Sitemap and Glide Grid Generation
Used extensions & nodes
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KNIME AG, Zurich, Switzerland
Version 4.1.0
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Schrödinger
Versions 20.3.114, 21.1.125, 21.1.135
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