Filter by catalogs

Filter by Catalogs give the ability to screen out or reject undesirable molecules based on various criteria.

Filter sets:

• PAINS - Pan assay interference patterns. These are separated into three sets PAINS_A, PAINS_B and PAINS_C
• BRENK - filters unwanted functionality due to potential tox reasons or unfavorable pharmacokinetics
• NIH - annotated compounds with problematic functional groups
• ZINC - Filtering based on drug-likeness and unwanted functional groups

See also:

• Cheminformatics

References:

• RDKit FilterCatalogs