IconBinding site 1-2 

Identify and characterize possible ligand binding sites (allosteric sites). Generate the ligand Interaction Diagrams. [Requires: SiteMap] The SiteMap […]

IconConformer cluster 

Cluster conformers based on Cartesian or torsional RMSD. [Requires: Maestro, ConfGen]

IconCocrystallized ligand redocking 1 

Extract ligands from a set of PDB protein-ligand complexes. The complexes are then prepared and a Glide grid is generated. Finally, the cocrystallized […]

IconNode Run Maestro 

Automate some rendering preparation and inspect structures in Maestro. Select residues interactively in Maestro and use this selection to build an […]

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 […]

IconShape screening 1-3 

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 […]

IconMultiple Sequence Viewer 

Opens the Multiple Sequence Viewer panel to visualize sequences or edit an alignement. [Requires: Maestro]

IconVirtual screening 1-2 

Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, […]