IconBioluminate 1-3 

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 […]

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.; […]

IconBioisoster replacement 

Functional groups are replaced with bioisosteres that are available in the literature. [Requires: Maestro]

IconNode Run Maestro 

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

IconRun Maestro, command 

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

IconKNIME Server - QikProp 

Workflow to be run on a KNIME server and invoked from a LiveDesign Computational model. [Requires: LigPrep, QikProp]

IconOutput column structure 

Illustrate the Output column structure options (output only, input plus output, and output replaces input). The workflow also demonstrates a potential […]

IconMM Conformational search 1-2 

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

IconMultiple Sequence Viewer 

Opens the Multiple Sequence Viewer panel to visualize sequences or edit an alignement. [Requires: Maestro]

IconLigand alignment MD refinement 1 

A Desmond molecular dynamics simulation is run on each ligand prealigned in the protein binding site. Then the representative frames are refined with Prime […]