ChEMBL Resources

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ChEMBL-Malaria
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The SARfaris: GPCR, Kinase, ADME
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DrugEBIlity
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ECBD

Tuesday, 28 July 2015

Paper: Activity, assay and target data curation and quality in the ChEMBL database


We've just published an Open Access paper in the Journal of Computer-Aided Molecular Design on the curation of bioactivity, assay and target data in ChEMBL, including current practices and future plans. 

Here is the abstract:

The emergence of a number of publicly available bioactivity databases, such as ChEMBL, PubChem BioAssay and BindingDB, has raised awareness about the topics of data curation, quality and integrity. Here we provide an overview and discussion of the current and future approaches to activity, assay and target data curation of the ChEMBL database. This curation process involves several manual and automated steps and aims to: (1) maximise data accessibility and comparability; (2) improve data integrity and flag outliers, ambiguities and potential errors; and (3) add further curated annotations and mappings thus increasing the usefulness and accuracy of the ChEMBL data for all users and modellers in particular. Issues related to activity, assay and target data curation and integrity along with their potential impact for users of the data are discussed, alongside robust selection and filter strategies in order to avoid or minimise these, depending on the desired application.

%T Activity, assay and target data curation and quality in the ChEMBL database
%A G. Papadatos
%A A. Gaulton
%A A. Hersey
%A J.P. Overington
%J Journal of Computer-Aided Molecular Design
%D 2015
%O doi:10.1007/s10822-015-9860-5

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