Glide Ligand Docking 

Set up and run docking jobs using previously calculated receptor grids.

Shape Screening Deprecated

Screens a list of molecules against a shape query. Each conformer from a given molecule is aligned to the query in various ways, and a similarity is […]

Entropy Calculation 

This script calculates an entropy and Boltzmann-weighted energy (in kJ/mol) for multi-entries.

Setup Diagnosis 

Diagnostic tool for the currently running KNIME instance.

Desmond System Builder Deprecated

Set up a biological system to carry out Desmond simulations.

Prime Side Chain Sampling 

Refines protein structures via side chain prediction

Hierarchical Clustering 

Hierarchical Clustering

Bayes Classification Model Building 

Build a Bayes model from binary or continuous training data to predict the probability of a molecule at each activity level.

Epik 

pKa prediction using machine learning platform

Molecule Writer (from MAE) 

Write molecules in Maestro, SD, Mol2 or PDB format