title: A large-scale crop protection bioassay data set.
abstract: ChEMBL is a large-scale drug discovery database containing bioactivity information primarily extracted from scientific literature. 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.
authors.affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Anna
authors.initials: A
authors.lastname: Gaulton
authors.affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Namrata
authors.initials: N
authors.lastname: Kale
authors.affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Gerard J P
authors.initials: GJ
authors.lastname: van Westen
authors.affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Louisa J
authors.initials: LJ
authors.lastname: Bellis
authors.affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: A Patrícia
authors.initials: AP
authors.lastname: Bento
authors.affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Mark
authors.initials: M
authors.lastname: Davies
authors.affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: Anne
authors.initials: A
authors.lastname: Hersey
authors.affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: George
authors.initials: G
authors.lastname: Papadatos
authors.affiliation: Syngenta, Jealott's Hill International Research Centre , Bracknell, Berkshire RG42 6EY, UK.
authors.forename: Mark
authors.initials: M
authors.lastname: Forster
authors.affiliation: Syngenta, Jealott's Hill International Research Centre , Bracknell, Berkshire RG42 6EY, UK.
authors.forename: Philip
authors.initials: P
authors.lastname: Wege
authors.affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.
authors.forename: John P
authors.initials: JP
authors.lastname: Overington
mesh_terms: D001681:Biological Assay; D000069601:Crop Protection; D062126:Databases, Chemical; D006540:Herbicides; D007306:Insecticides
chemical_list: D006540:Herbicides; D007306:Insecticides