Hit Identification Overview Tutorial

The Hit Identification Module involves docking billions of molecules and filtering the results.

A general progression of investigation in this module is as follows.

1. Prepare a protein using the SPRUCE — Protein Preparation floe. A fully prepared protein is essential for the next steps of this tutorial. Protein preparation using Spruce will process PDB or mmCIF files containing the structures into molecules usable for molecular modeling.

2. Run the Gigadock Warp Floe for docking up to billions of molecules into one or more conformations of a target protein structure.

3. Filter hits with the Filter Docking Hits by Interactions Floe. This floe annotates docking or posing results with interactions to enable filtering by interactions using the dataset filters in Orion and calculates an interaction fingerprint with respect to the cognate ligand in the receptor. This can help more easily identify dissimilar ligands with similar binding modes.

Note

More detailed module-level tutorials will be provided in a later release.