IconRelated PDB structures 

Related PDB structures PDB structures containing ligands similar to each LiveReport structures are listed. The PDB structure with the most similar ligand […]

IconUnique molecule titles 

Ensure unique molecule titles (using the KNIME RowID or the Schrödinger dedicated node). This is useful in the context of Canvas. [Requires: Maestro, Canvas]

IconLoop over parameters 

Dock the same set of ligands with several sets of docking parameters and compare the number of top scoring poses. [Requires: Glide]

IconMCSS 1 

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 […]

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] […]

IconJobcontrol 1-2 

The Jobcontrol node can be used to list the currently and recently run jobs, display information on these jobs, list and inspect the corresponding files. It […]

IconQM Conformational search 1-2 

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

IconVirtual screening 1-2 

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

IconDiversity 

Pick diverse molecules from a library and inspect the structures. [Requires: Canvas]