ADME Small Molecules filter

This protocol uses RDKit to filter a SetOfSmallMolecules by applying the ADME (Absortion, Distribution, Metabolism, Excretion) filter to each of the small molecules stored. The user can choose whether to use the Lipinski’s rule of five or the Rule of three.

Input

Note

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

ADME Small Molecules filter form

The result of this protocol is a SetOfSmallMolecules containing only those small molecules that pass the filter.

Test

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

scipion3 tests pwchem.tests.tests_ligand_filtering.TestADMEFiltering