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Docking

This directory contains 7 workflows.

IconDocking and ligand strain 

Docks the compounds with Glide. The docking pose are minimized to a local minimum and a conformational search is run to find the global minimum. Calculates […]

IconDocking and protein surface 

Docks the compounds with Glide. Also generates the protein surface and changes the rendering of the binding site (atoms displayed, residues labelled and the […]

IconDocking and rendering 

Docks the compounds with Glide and changes the rendering of the binding site (atoms displayed, residues labelled and the atom representation) to highlight […]

IconEnsemble docking 

Docks the compounds with Glide in 2 binding site conformations and reports the binding site conformation where it scores the best and the corresponding […]