IconParameter flow variables 1 

Use the parameter flow variables to control command-line options not exposed in the configuration panel. This is illustrated for the protein preparation, […]

IconPython script 1 

The Python Script nodes are used to extract ring properties, run a Macromodel conformational search with specific parameters, and measure distances between […]

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. […]

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] […]

IconDocking 1-3 

Prepare ligands with LigPrep and dock then with Glide. Inspect the poses, perform RRHO entropy calculation and post-processing with Prime MM-GBSA. Build a […]

IconPython script 1-2 

The Python Script nodes are used to extract ring properties, run a Macromodel conformational search with specific parameters, and measure distances between […]

IconBinding site 1-2 

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

IconDatabase preparation 1-3 

Label compounds from a single vendor. Prepare and filter compounds by various criteria. Based on: Clark, D.E.; Higgs, C.; Wren, S.P.; Dyke, H.J.; Wong, M.; […]

IconBioluminate 1-2 

The antibody structure can be split into Fc, Fab and Fv domains. The node scans proteins for residues that are candidates for mutation and evaluate the […]