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A large-scale crop protection bioassay data set.

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP - Sci Data (2015)

Bottom Line: 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.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.

View Article: PubMed Central - PubMed

Affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.

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.

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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.
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Related In: Results  -  Collection

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f1: 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.

Mentions: Following curation and standardization, data were integrated into version 19 of the ChEMBL database (released 23rd July 2014). Fig. 1 shows an overview of the data extraction and standardization process.


A large-scale crop protection bioassay data set.

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP - Sci Data (2015)

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.
© Copyright Policy - open-access
Related In: Results  -  Collection

License 1 - License 2
Show All Figures
getmorefigures.php?uid=PMC4493826&req=5

f1: 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.
Mentions: Following curation and standardization, data were integrated into version 19 of the ChEMBL database (released 23rd July 2014). Fig. 1 shows an overview of the data extraction and standardization process.

Bottom Line: 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.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.

View Article: PubMed Central - PubMed

Affiliation: European Molecular Biology Laboratory -European Bioinformatics Institute, Wellcome Trust Genome Campus , Hinxton, Cambridgeshire CB10 1SD, UK.

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.

Show MeSH