IconSemiempirical 

Run semi-empirical NDDO quantum chemical optimization and generate surface properties [Requires: Maestro, LigPrep]

IconShape screening 1-2 

Use a co-crystallized ligand conformation as a query to screen a set of ligands based on the shape. Screen against several queries. Commands to run the […]

IconValidate parameters 1 

Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare the results using an […]

IconMaestro commands 

The Run maestro command node is used to alter the formal charge of some atoms defined by an ASL and for altering the structure rendering before inspection […]

IconInduced-fit docking 1-2 

Run the default Induced Fit Docking protocol or customize the individual stages. The visual representation of the protein-ligand complexes (molecular […]

IconSitemap and docking 

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 […]