IconADME 

ADME in LiveDesign ADME properties are calculated with QikProp. The workflow is exported as Computational model in LiveDesign. TAGS: […]

IconMCSS 1-3 

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 […]

IconBioisoster replacement 

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

IconKNIME Server - QikProp 

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

IconMM Conformational search 1 

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

IconShape screening 1-2 

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 […]

IconKNIME server - Random forest 

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

IconParameter flow variables 1-2 

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