IconRun PyMOL 1-2 

[Version: 6.8 Requires: Maestro, PyMOL Keywords: PyMOL, visualization]

IconClustering 1-3 

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

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 […]

IconCompare confo search methods 

Run a conformational search with various methods and compare the lowest energy conformers. Parse the log file to extract relevant information. [Requires: […]

IconKNIME-Maestro connector 

Uses the KNIME-Maestro connector (replacing the Run Maestro 1:1 metanode) to alter some structures in the middle of a workflow, pick residues to sample in a […]

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 […]

IconSitemap and docking 

Prepare a set of PDB structures and identify possible binding sites with Sitemap. Generate receptor grids with Glide for each site and used to dock […]

IconWatermap 1 

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

IconKNIME Server - QikProp 

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

IconR group enumeration 

Create libraries by substituting one or several attachments on a core structure with fragments from reagent compounds. Unique identifiers are assigned to […]