Pharmacophore filtering

This protocol uses RDKit for filtering a SetOfSmallMolecules by matching them with a Pharmacophore. For each molecule to pass, its own features must match those of the pharmacophore with a certain maximum deviation. Several different molecule-pharmacophore alignments can be tried to match them.

Input

Note

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

Pharmacophore filtering form

The result of this protocol is a SetOfSmallMolecules containing only those small molecules that match the Pharmacophore. In case the Pharmacophore included a receptor structure, the output molecules will be docked to it. In Analyze results, the user can visualize how the molecules and the pharmacophore match.

Pharmacophore filtering output

Test

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

scipion3 tests pwchem.tests.tests_pharmacophores.TestPharmFiltering