IconInduced-fit docking 1 

Run the default Induced Fit Docking protocol or customize the individual stages. The visual representation of the protein-ligand complexes (molecular […]

IconGroupBy 1-2 

Illustrate how to use the GroupBy node in the context of the ionization form prediction over a range of pH. Various aggregation methods are used: […]

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.; […]

IconMD simulation 1 

Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyzed in terms of hydrogen bond network and atom […]

IconJaguar pKa 

Evaluate the pKa of specified atoms using Jaguar. [Requires: Ligprep, Jaguar] [Keywords: Quantum mechanics, pKa, parameter flow variables]

IconLiveDesign 1 

Structures and properties are retrieved from Live Design. New properties are added to an existing Live report. [Products: Live Design]

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 […]

IconGroup looper 

Illustrate how to iterate over structures in the input table with two different looper implementations. Extract the second lowest energy conformer of each […]