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.

Figure 1. Diagram showing the data collection, standardization and integration process.

Details of assays performed, compounds tested and activity measurements were extracted from full text publications. Data were further standardized to normalize compound structures, convert units of measurement and assign target information, before being integrated into the ChEMBL database.

Figure 2. Comparison of crop protection and medicinal chemistry data sets.

Pie charts showing a comparison of the features of the extracted crop protection assays with existing ChEMBL data (medicinal chemistry literature): (a) target organism distribution by number of assays, (b) assay format distribution by number of assays, (c) assay type distribution by number of assays.