Activity, assay and target data curation and quality in the ChEMBL database
Publication type: Journal Article
Publication date: 2015-07-23
scimago Q2
wos Q2
SJR: 0.576
CiteScore: 7.0
Impact factor: 3.1
ISSN: 0920654X, 15734951
PubMed ID:
26201396
Drug Discovery
Physical and Theoretical Chemistry
Computer Science Applications
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.
Found
Nothing found, try to update filter.
Found
Nothing found, try to update filter.
Top-30
Journals
|
2
4
6
8
10
12
|
|
|
Journal of Chemical Information and Modeling
12 publications, 9.02%
|
|
|
Journal of Cheminformatics
10 publications, 7.52%
|
|
|
Drug Discovery Today
4 publications, 3.01%
|
|
|
Chemical Research in Toxicology
4 publications, 3.01%
|
|
|
Nucleic Acids Research
4 publications, 3.01%
|
|
|
Molecules
3 publications, 2.26%
|
|
|
Molecular Informatics
3 publications, 2.26%
|
|
|
International Journal of Molecular Sciences
2 publications, 1.5%
|
|
|
Journal of Computer-Aided Molecular Design
2 publications, 1.5%
|
|
|
Angewandte Chemie - International Edition
2 publications, 1.5%
|
|
|
Angewandte Chemie
2 publications, 1.5%
|
|
|
Chemical Science
2 publications, 1.5%
|
|
|
Expert Opinion on Drug Discovery
2 publications, 1.5%
|
|
|
Database : the journal of biological databases and curation
2 publications, 1.5%
|
|
|
Protein and Peptide Letters
1 publication, 0.75%
|
|
|
Wellcome Open Research
1 publication, 0.75%
|
|
|
Journal of Electronic Imaging
1 publication, 0.75%
|
|
|
Future Drug Discovery
1 publication, 0.75%
|
|
|
Frontiers in Chemistry
1 publication, 0.75%
|
|
|
BMC Complementary Medicine and Therapies
1 publication, 0.75%
|
|
|
Pharmaceutical Chemistry Journal
1 publication, 0.75%
|
|
|
Russian Chemical Bulletin
1 publication, 0.75%
|
|
|
AAPS Journal
1 publication, 0.75%
|
|
|
BMC Bioinformatics
1 publication, 0.75%
|
|
|
Archives of Pharmacal Research
1 publication, 0.75%
|
|
|
Breast Cancer Research and Treatment
1 publication, 0.75%
|
|
|
Nature Reviews Drug Discovery
1 publication, 0.75%
|
|
|
Nature Biotechnology
1 publication, 0.75%
|
|
|
Molecular Diversity
1 publication, 0.75%
|
|
|
2
4
6
8
10
12
|
Publishers
|
5
10
15
20
25
30
|
|
|
Springer Nature
29 publications, 21.8%
|
|
|
American Chemical Society (ACS)
21 publications, 15.79%
|
|
|
Wiley
16 publications, 12.03%
|
|
|
Elsevier
13 publications, 9.77%
|
|
|
Cold Spring Harbor Laboratory
12 publications, 9.02%
|
|
|
Oxford University Press
7 publications, 5.26%
|
|
|
MDPI
6 publications, 4.51%
|
|
|
Royal Society of Chemistry (RSC)
6 publications, 4.51%
|
|
|
Bentham Science Publishers Ltd.
3 publications, 2.26%
|
|
|
Institute of Electrical and Electronics Engineers (IEEE)
3 publications, 2.26%
|
|
|
Frontiers Media S.A.
2 publications, 1.5%
|
|
|
Taylor & Francis
2 publications, 1.5%
|
|
|
F1000 Research
1 publication, 0.75%
|
|
|
SPIE-Intl Soc Optical Eng
1 publication, 0.75%
|
|
|
Newlands Press Ltd
1 publication, 0.75%
|
|
|
Pharmaceutical Society of Korea
1 publication, 0.75%
|
|
|
Social Science Electronic Publishing
1 publication, 0.75%
|
|
|
Proceedings of the National Academy of Sciences (PNAS)
1 publication, 0.75%
|
|
|
The Society of Synthetic Organic Chemistry, Japan
1 publication, 0.75%
|
|
|
Mary Ann Liebert
1 publication, 0.75%
|
|
|
World Scientific
1 publication, 0.75%
|
|
|
SAGE
1 publication, 0.75%
|
|
|
OOO Zhurnal "Mendeleevskie Soobshcheniya"
1 publication, 0.75%
|
|
|
5
10
15
20
25
30
|
- We do not take into account publications without a DOI.
- Statistics recalculated weekly.
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
133
Total citations:
133
Citations from 2025:
16
(12.03%)
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Papadatos G. et al. Activity, assay and target data curation and quality in the ChEMBL database // Journal of Computer-Aided Molecular Design. 2015. Vol. 29. No. 9. pp. 885-896.
GOST all authors (up to 50)
Copy
Papadatos G., Gaulton A., Hersey A., Overington J. Activity, assay and target data curation and quality in the ChEMBL database // Journal of Computer-Aided Molecular Design. 2015. Vol. 29. No. 9. pp. 885-896.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1007/s10822-015-9860-5
UR - https://doi.org/10.1007/s10822-015-9860-5
TI - Activity, assay and target data curation and quality in the ChEMBL database
T2 - Journal of Computer-Aided Molecular Design
AU - Papadatos, George
AU - Gaulton, Anna
AU - Hersey, Anne
AU - Overington, John P.
PY - 2015
DA - 2015/07/23
PB - Springer Nature
SP - 885-896
IS - 9
VL - 29
PMID - 26201396
SN - 0920-654X
SN - 1573-4951
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2015_Papadatos,
author = {George Papadatos and Anna Gaulton and Anne Hersey and John P. Overington},
title = {Activity, assay and target data curation and quality in the ChEMBL database},
journal = {Journal of Computer-Aided Molecular Design},
year = {2015},
volume = {29},
publisher = {Springer Nature},
month = {jul},
url = {https://doi.org/10.1007/s10822-015-9860-5},
number = {9},
pages = {885--896},
doi = {10.1007/s10822-015-9860-5}
}
Cite this
MLA
Copy
Papadatos, George, et al. “Activity, assay and target data curation and quality in the ChEMBL database.” Journal of Computer-Aided Molecular Design, vol. 29, no. 9, Jul. 2015, pp. 885-896. https://doi.org/10.1007/s10822-015-9860-5.