Journal of Chemical Information and Modeling, volume 59, issue 3, pages 1062-1072
Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space
2
Helmholtz Zentrum München−Research Center for Environmental Health (GmbH), Institute of Structural Biology and BIGCHEM GmbH, Ingolstädter Landstraße 1, D-85764 Neuherberg, Germany
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Publication type: Journal Article
Publication date: 2018-12-27
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.6
ISSN: 15499596, 1549960X
General Chemistry
Computer Science Applications
General Chemical Engineering
Library and Information Sciences
Abstract
Acute toxicity is one of the most challenging properties to predict purely with computational methods due to its direct relationship to biological interactions. Moreover, toxicity can be represented by different end points: it can be measured for different species using different types of administration, etc., and it is questionable if the knowledge transfer between end points is possible. We performed a comparative study of prediction multitask toxicity for a broad chemical space using different descriptors and modeling algorithms and applied multitask learning for a large toxicity data set extracted from the Registry of Toxic Effects of Chemical Substances (RTECS). We demonstrated that multitask modeling provides significant improvement over single-output models and other machine learning methods. Our research reveals that multitask learning can be very useful to improve the quality of acute toxicity modeling and raises a discussion about the usage of multitask approaches for regulation purposes. Our MultiTox models are freely available in OCHEM platform ( ochem.eu/multitox ) under CC-BY-NC license.
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Citations by publishers
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Sosnin S. et al. Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space // Journal of Chemical Information and Modeling. 2018. Vol. 59. No. 3. pp. 1062-1072.
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Sosnin S., Karlov D. S., Tetko I. V., Fedorov V. V. Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space // Journal of Chemical Information and Modeling. 2018. Vol. 59. No. 3. pp. 1062-1072.
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TY - JOUR
DO - 10.1021/acs.jcim.8b00685
UR - https://doi.org/10.1021%2Facs.jcim.8b00685
TI - Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space
T2 - Journal of Chemical Information and Modeling
AU - Sosnin, Sergey
AU - Karlov, Dmitry S
AU - Tetko, Igor V
AU - Fedorov, Vadim V.
PY - 2018
DA - 2018/12/27 00:00:00
PB - American Chemical Society (ACS)
SP - 1062-1072
IS - 3
VL - 59
SN - 1549-9596
SN - 1549-960X
ER -
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@article{2018_Sosnin,
author = {Sergey Sosnin and Dmitry S Karlov and Igor V Tetko and Vadim V. Fedorov},
title = {Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space},
journal = {Journal of Chemical Information and Modeling},
year = {2018},
volume = {59},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021%2Facs.jcim.8b00685},
number = {3},
pages = {1062--1072},
doi = {10.1021/acs.jcim.8b00685}
}
Cite this
MLA
Copy
Sosnin, Sergey, et al. “Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space.” Journal of Chemical Information and Modeling, vol. 59, no. 3, Dec. 2018, pp. 1062-1072. https://doi.org/10.1021%2Facs.jcim.8b00685.