Batch execution 1 

Test running the current workflow with KNIME_batch.py.

Similarity 1-2 

Find the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures. [Requires: Canvas]

Cocrystallized ligand redocking 1 

Extract ligands from a set of PDB protein-ligand complexes. The complexes are then prepared and a Glide grid is generated. Finally, the cocrystallized […]

Virtual screening 1-2 

Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, […]

Run PyMOL 1-2 

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

Node Epik 

[Version: 2.9.0] [Requires: Epik, LigPrep]

Upload to Live Design - Epik 

Ensemble docking 

Dock ligands into multiple conformations of the binding site and report the best pose per ligand. [Requires: Glide]

ESP 1-2 

Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Maestro. [Requires: LigPrep, Jaguar]

Node Readers and Writers 

[Version: 3.0.0] [Requires: Maestro]