AutoSite Pharmacophore Generation

This protocol generates a Pharmacophore object RDKit compatible from a resulting binding site of AutoSite.

This pharmacophore objects can later be modified or used to filter compatible molecules using pharmacophore Scipion Chem protocols.

Input

Note

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

AutoSite Pharmacophore Generation form

The result of this protocol is a Pharmacophore object containing the hydrophobic, H-donor and H-acceptor cluster centers described in the AutoSite output.

Test

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

scipion3 tests autodock.tests.test_autodock.TestAutoSitePharmacophore