Phase Screening 

Screens one or more pharmacophore hypotheses against one or more structure files or Phase databases.

Prime Macrocycle Sampling 

Sample the conformations of a ligand-sized structure that contains macrocycles.

MOPAC 

Set up and run a semiempirical calculation on one or more structures using the MOPAC code

Delete Atoms 

Delete atoms from a structure file, based on a Maestro ASL expression.

DeepAutoQSAR Build 

Build a new QSAR model using deepchem methods.

DeepAutoQSAR Predict 

Load an exiting QSAR model to make predictions using deepchem methods.

AutoQSAR Predict 

Choose structures to make predictions for and the model to apply.

SD-to-Smiles 

Converts each structure in the SD input into SMILES.

Pose Filter 

Takes pose viewer input (receptor and ligands) and filters out poses that do not meet the user-specified requirements for interactions with the receptor.

Induced Fit Docking 

Set up a sequence of jobs in which ligands are docked with Glide, then Prime Refinement is used to allow the receptor to relax, and the ligands are […]