02_​Run Maestro, Run Maestro command 

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

MCSS 1 

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 […]

Bioisoster replacement 

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

AutoQSAR 

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 […]

Run Maestro, command 

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

Upload to Live Design - Epik 

Batch execution 2 

Test running the current workflow with KNIME_batch.py.

Missing Loop Refinement 

Refine all the loops that were added using 'Fill loops' option in the Protein Preparation node and then compare it with initial stucture.

Run PyMOL 1-2 

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

Run PyMOL 1 

Display structure in PyMOL. Run PyMOL commands and save the modified structures. Raytrace views and save the images. [Requires: Maestro, PyMOL] […]