IconMCSS 1-3 

Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this […]

IconMissing Loop Refinement 

Refine all the loops that were added using 'Fill loops' option in the Protein Preparation node and then compare it with initial stucture.

IconGrid generation 1 

Align the binding site, and prepare PDB structures, generate the Glide grids and write them to disk. Analyze the protein-ligand complex composition and […]

IconESP 1 

Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Maestro. [Requires: LigPrep, Jaguar]

IconParameter flow variables 1 

Use the parameter flow variables to control command-line options not exposed in the configuration panel. This is illustrated for the protein preparation, […]

IconR group enumeration 

Create libraries by substituting one or several attachments on a core structure with fragments from reagent compounds. Unique identifiers are assigned to […]

IconP450 SOM 

In this workflow P450 Site of Metabolism calculation can be set and run to evaluate a set of ligands for the likely sites of metabolism by 2D6 or 2C9 P450 […]