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Nature Research, Scientific Data, 1(2), 2015

DOI: 10.1038/sdata.2015.32

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A large-scale crop protection bioassay data set

Journal article published in 2015 by Anna Gaulton, Namrata Kale ORCID, Gerard J. P. van Westen ORCID, Louisa J. Bellis, A. Patrícia Bento, A. Patrícia Bento, Mark Davies, Anne Hersey ORCID, George Papadatos, Mark Forster, Philip Wege, John P. Overington
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

AbstractChEMBL 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.