Publication

A large-scale crop protection bioassay data set

ChEMBL is a large-scale drug discovery database containing bioactivity information primarily extracted from scientific literature.

Author

Gaulton, A.; Kale, N.; van Westen, G.J.; Bellis, L.J.; Bento, A.P.; Davies, M.; Hersey, A.; Papadatos, G.; Forster, M.; Wege, P.; Overington, J.P.

Date

28 July 2015

Links

Online publication

Due to the medicinal chemistry focus of the journals from which data are extracted, the data are currently of most direct value in the field of human health research. However, many of the scientific use-cases for the current data set are equally applicable in other fields, such as crop protection research: for example, identification of chemical scaffolds active against a particular target or endpoint, the de-convolution of the potential targets of a phenotypic assay, or the potential targets/pathways for safety liabilities. In order to broaden the applicability of the ChEMBL database and allow more widespread use in crop protection research, an extensive data set of bioactivity data of insecticidal, fungicidal and herbicidal compounds and assays was collated and added to the database.