IconSemiempirical 

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

IconShape screening 1-4 

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 […]

IconTools 

Extract the atom-level properties to list the PDB conversion problems. [Requires: -] See other workflow examples using the Extract atom/bond […]

IconRun PyMOL 1-2 

Display structure in PyMOL. Run PyMOL commands and save the modified structures. Raytrace views and save the images. [Requires: Maestro, PyMOL] […]

IconBioisosteres 

Bioisosteres - in LiveDesign Replace functional groups of each LiveReport ligand with bioisosteres, generating all the single replacements. The […]

IconRun PyMOL 1 

[Version: 6.8 Requires: Maestro, PyMOL Keywords: PyMOL, visualization]

IconQM Conformational search 1 

Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populations. A KNIME Report designer […]

IconADME 

ADME in LiveDesign ADME properties are calculated with QikProp. The workflow is exported as Computational model in LiveDesign. TAGS: […]

IconLibrary design workshop 

Bioisostere and R-group enumeration using custom or predefined isosteres and libraries. Reaction-Based Enumeration to rapidly generate idea molecules with […]

IconNode Run Maestro 

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