IconMM Conformational search 1-4 

Extract ligands from PDB structures and run ConfGen. Compare the conformations in terms of RMSD and intramolecular distance. Extract conformer cluster […]

IconJobcontrol 1 

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 […]

IconShape screening 1-5 

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 […]

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.

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 […]

IconBuild antibody 1 

Several antibody models are built using Bioluminate starting from the heavy and light chain sequences. Sequences can be read from an XLS spreadsheet. […]

IconDiversity 

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

IconKNIME-Maestro connector 

Uses the KNIME-Maestro connector (replacing the Run Maestro 1:1 metanode) to alter some structures in the middle of a workflow, pick residues to sample in a […]