IconMCSS 1-2 

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 […]

IconWatermap 2 

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

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 […]

IconDocking 1-2 

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 […]

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 […]

IconSubstructure 1 

Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters. [Requires: […]

IconBuild antibody 2 

Several antibody models are built using Bioluminate starting from the heavy and light chain sequences. Sequences can be read from an XLS spreadsheet. […]

Icon05_​Multiple Sequence Viewer 

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

IconValidate parameters 1-3 

Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare the results using an […]

IconAutoQSAR 

Generate QSAR models for a chosen property of a set of compounds, and apply the QSAR nodel to other compounds, with either traditional QSAR methods or […]