Schrödinger Glide Docking

This protocol uses Glide for docking a set of ligands to a receptor. The docking can be performed on the whole protein structure or on specific sites, which can be defines as a SetOfStructROIs or as a SetOfSchrodingerGrids.

Input

Note

All parameters include a help button that gives further information for each of them.

Schrödinger Glide Docking form 1

Schrödinger Glide Docking form 2

The results of these protocols are a SetOfSmallMolecules, containing the predicted binding poses for the input molecules.

The user can visualize them using Analyze Results, which will display the General SmallMolecules viewer.

Test

This protocol has an integrated test that can be run using the following command:

scipion3 tests pwchemSchrodinger.tests.main_wf.TestGlideDocking