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Novotarskyi, S.* ; Abdelaziz, A.* ; Sushko, Y.* ; Körner, R.* ; Vogt, J.* ; Tetko, I.V.

ToxCast EPA in vitro to in vivo challenge: Insight into the rank-I model.

Chem. Res. Toxicol. 29, 768-775 (2016)
Open Access Green as soon as Postprint is submitted to ZB.
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.
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Publication type Article: Journal article
Document type Scientific Article
Keywords Artificial Neural-networks; Variable Selection; Applicability Domain; Qsar Models; Descriptors; Complexes; Molecules; Toxicity; Pt(ii); Tools
ISSN (print) / ISBN 0893-228X
e-ISSN 1520-5010
Quellenangaben Volume: 29, Issue: 5, Pages: 768-775 Article Number: , Supplement: ,
Publisher American Chemical Society (ACS)
Publishing Place Washington
Reviewing status Peer reviewed