Since ChEMBL 20, molecules in ChEMBL that are known pesticides have been linked to the mechanism of action classification assigned by the Fungicide Resistance Action Committee (FRAC: http://www.frac.info), Herbicide Resistance Action Committee (HRAC: http://www.hracglobal.com) or Insecticide Resistance Action Committee (IRAC: http://www.irac-online.org). These Committees provide information on the mechanism of action of key pesticides as part of ongoing efforts to combat pesticide resistant fungi, plants, and insects, and to prolong the use of existing pesticides. Supplementing ChEMBL with curated pesticide data from key organisations complements the wealth of compounds within ChEMBL explored for applications in human health, supporting a move towards a OneHealth approach.
These classification schemes group pesticides both by their mode of action and chemical class. From ChEMBL 20 to ChEMBL 35 classifications were stored within ChEMBL in three tables, with three associated mapping tables. With ChEMBL 36 the schema has been simplified; the historic tables have been deprecated and replaced with a single PESTICIDE_CLASSIFICATION table, linked to the MOLECULE_DICTIONARY through the mapping table PESTICIDE_CLASS_MAPPING. Overall, this simplifies the pesticide data which is now contained in two rather than six tables. The PESTICIDE_CLASSIFICATION table will include the FRAC, HRAC and IRAC mechanism of action classification as MECHANISM_COMMENT, the COMPOUND_NAME, and the reference details for the relevant Committee.
The import of the classification is carried out via steps to match the COMPOUND_NAME to compounds in ChEMBL, using the name, synonyms, or an InChI imported from the Global Substance Registration System (GSRS). Where the compound also has a mechanism of action in ChEMBL, this will also be linked using the MEC_ID to the DRUG_MECHANISM table.
Legend: A fungicide/herbicide/insecticide within ChEMBL that is captured with the FRAC/HRAC/IRAC classification.
Information from the FRAC, HRAC and IRAC is stored in the PESTICIDE_CLASSIFICATION table. As in previous releases, this data is not displayed on the ChEMBL web interface but can be found in any of the programmatic routes for accessing the database.
Acknowledgements:
We acknowledge the HRAC, IRAC and FRAC for provision of curated datasets to the community.
FRAC: http://www.frac.info
HRAC: http://www.hracglobal.com
IRAC:http://www.irac-online.org
A Blog post by Sybilla Corbett