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Open Access Green möglich sobald Postprint bei der ZB eingereicht worden ist.
ToxCast EPA in vitro to in vivo challenge: Insight into the rank-I model.
Chem. Res. Toxicol. 29, 768-775 (2016)
The ToxCast EPA challenge was managed by TopCoder in Spring 2014. The goal of the challenge was to develop a model to predict the lowest effect level (LEL) concentration based on in vitro measurements and calculated in silico descriptors. This article summarizes the computational steps used to develop the Rank-I model, which calculated the lowest prediction error for the secret test data set of the challenge. The model was developed using the publicly available Online CHEmical database and Modeling environment (OCHEM), and it is freely available at http://ochem.eu/article/68104 . Surprisingly, this model does not use any in vitro measurements. The logic of the decision steps used to develop the model and the reason to skip inclusion of in vitro measurements is described. We also show that inclusion of in vitro assays would not improve the accuracy of the model.
Impact Factor
Scopus SNIP
Web of Science
Times Cited
Times Cited
Scopus
Cited By
Cited By
Altmetric
3.025
1.137
15
19
Anmerkungen
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Publikationstyp
Artikel: Journalartikel
Dokumenttyp
Wissenschaftlicher Artikel
Schlagwörter
Artificial Neural-networks; Variable Selection; Applicability Domain; Qsar Models; Descriptors; Complexes; Molecules; Toxicity; Pt(ii); Tools
Sprache
Veröffentlichungsjahr
2016
HGF-Berichtsjahr
2016
ISSN (print) / ISBN
0893-228X
e-ISSN
1520-5010
Zeitschrift
Chemical Research in Toxicology
Quellenangaben
Band: 29,
Heft: 5,
Seiten: 768-775
Verlag
American Chemical Society (ACS)
Verlagsort
Washington
Begutachtungsstatus
Peer reviewed
Institut(e)
Institute of Structural Biology (STB)
POF Topic(s)
30203 - Molecular Targets and Therapies
Forschungsfeld(er)
Enabling and Novel Technologies
PSP-Element(e)
G-503000-003
WOS ID
WOS:000376144100006
Scopus ID
84969816544
PubMed ID
27120770
Erfassungsdatum
2016-05-25