Limits...
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.

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

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

f2: 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.

Mentions: This yielded a data set of 40,261 compound records, 37,311 assays (see Supplementary Table 2) and 245,370 bioactivity measurements. Of the compounds that were identified, 28,109 had structures that were not previously present in the ChEMBL database, indicating significant novelty compared with the standard medicinal chemistry content. Due to the complete inclusion of the Medicinal Chemistry Research journal, some extracted assays related to human health. However the vast majority of the assays measured herbicidal, fungicidal or insecticidal activity. Fig. 2 shows the distribution of target organisms, assay format and assay type across this data set, showing a distinct difference from the existing content of the database, particularly with respect to the proportion of the crop protection literature that represents organism-level phenotypic measurements rather than protein-based binding data.


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)

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

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

f2: 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.
Mentions: This yielded a data set of 40,261 compound records, 37,311 assays (see Supplementary Table 2) and 245,370 bioactivity measurements. Of the compounds that were identified, 28,109 had structures that were not previously present in the ChEMBL database, indicating significant novelty compared with the standard medicinal chemistry content. Due to the complete inclusion of the Medicinal Chemistry Research journal, some extracted assays related to human health. However the vast majority of the assays measured herbicidal, fungicidal or insecticidal activity. Fig. 2 shows the distribution of target organisms, assay format and assay type across this data set, showing a distinct difference from the existing content of the database, particularly with respect to the proportion of the crop protection literature that represents organism-level phenotypic measurements rather than protein-based binding data.

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