IconClustering 1-2 

Cluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automatically the optimum number of […]

IconBioluminate 1-4 

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 […]

Icon02_​Run Maestro, Run Maestro command 

[Version: 3.0.0 Requires: only the free node plugin and a Maestro installation for some workflows]

IconWatermap 1 

A Watermap job is submitted and the map inspected in Maestro. It could be run on several complexes in one run.

IconQM properties 

Calculate molecular orbitals and vibrational frequencies. [Requires: Ligprep, Jaguar] [Keywords: quantum mechanics, semi-empirical, parameter flow […]

IconShape screening 1-3 

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 […]

IconP450 SOM 

In this workflow P450 Site of Metabolism calculation can be set and run to evaluate a set of ligands for the likely sites of metabolism by 2D6 or 2C9 P450 […]

IconSemiempirical 

Run semi-empirical NDDO quantum chemical optimization and generate surface properties [Requires: Maestro, LigPrep]