Cluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automatically the optimum number of […]
Cluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automatically the optimum number of […]
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 […]
Various binding configurations of a single ligand in a single binding site are ranked.
[Version: 3.0.0 Requires: only the free node plugin and a Maestro installation for some workflows]
Opens the Multiple Sequence Viewer panel to visualize sequences or edit an alignement. [Requires: Maestro]
Test running the current workflow with KNIME_batch.py.
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 […]
Run the default Induced Fit Docking protocol or customize the individual stages. The visual representation of the protein-ligand complexes (molecular […]