Open Access
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
Andreas Mayr
1
,
Günter Klambauer
1
,
Thomas Unterthiner
1
,
Marvin Steijaert
2
,
Jörg Wegner
3
,
Hugo Ceulemans
3
,
Djork-Arné Clevert
4
,
Sepp Hochreiter
1
2
Open Analytics NV, Belgium
|
3
Janssen Pharmaceutica nv, Belgium
|
4
Bayer AG, Germany
|
Publication type: Journal Article
Publication date: 2018-06-06
scimago Q1
wos Q1
SJR: 2.138
CiteScore: 12.6
Impact factor: 7.4
ISSN: 20416520, 20416539
PubMed ID:
30155234
General Chemistry
Abstract
The to date largest comparative study of nine state-of-the-art drug target prediction methods finds that deep learning outperforms all other competitors. The results are based on a benchmark of 1300 assays and half a million compounds.
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409
Total citations:
409
Citations from 2025:
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(13.69%)
Cite this
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GOST
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Mayr A. et al. Large-scale comparison of machine learning methods for drug target prediction on ChEMBL // Chemical Science. 2018. Vol. 9. No. 24. pp. 5441-5451.
GOST all authors (up to 50)
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Mayr A., Klambauer G., Unterthiner T., Steijaert M., Wegner J., Ceulemans H., Clevert D., Hochreiter S. Large-scale comparison of machine learning methods for drug target prediction on ChEMBL // Chemical Science. 2018. Vol. 9. No. 24. pp. 5441-5451.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1039/C8SC00148K
UR - https://doi.org/10.1039/C8SC00148K
TI - Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
T2 - Chemical Science
AU - Mayr, Andreas
AU - Klambauer, Günter
AU - Unterthiner, Thomas
AU - Steijaert, Marvin
AU - Wegner, Jörg
AU - Ceulemans, Hugo
AU - Clevert, Djork-Arné
AU - Hochreiter, Sepp
PY - 2018
DA - 2018/06/06
PB - Royal Society of Chemistry (RSC)
SP - 5441-5451
IS - 24
VL - 9
PMID - 30155234
SN - 2041-6520
SN - 2041-6539
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2018_Mayr,
author = {Andreas Mayr and Günter Klambauer and Thomas Unterthiner and Marvin Steijaert and Jörg Wegner and Hugo Ceulemans and Djork-Arné Clevert and Sepp Hochreiter},
title = {Large-scale comparison of machine learning methods for drug target prediction on ChEMBL},
journal = {Chemical Science},
year = {2018},
volume = {9},
publisher = {Royal Society of Chemistry (RSC)},
month = {jun},
url = {https://doi.org/10.1039/C8SC00148K},
number = {24},
pages = {5441--5451},
doi = {10.1039/C8SC00148K}
}
Cite this
MLA
Copy
Mayr, Andreas, et al. “Large-scale comparison of machine learning methods for drug target prediction on ChEMBL.” Chemical Science, vol. 9, no. 24, Jun. 2018, pp. 5441-5451. https://doi.org/10.1039/C8SC00148K.