ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model.
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.
eADMET GmbH , Lichtenbergstraße 8, D-85748 Garching, Munich, Germany.
Sergii
S
Novotarskyi
Rosettastein Consulting (UG) , D-85354 Freising, Germany.|Wissenschaftszentrum Weihenstephan für Ernährung, Landnutzung und Umwelt, TUM-Technische Universität München , Freising, Germany.
Ahmed
A
Abdelaziz
eADMET GmbH , Lichtenbergstraße 8, D-85748 Garching, Munich, Germany.
Yurii
Y
Sushko
eADMET GmbH , Lichtenbergstraße 8, D-85748 Garching, Munich, Germany.
Robert
R
Körner
eADMET GmbH , Lichtenbergstraße 8, D-85748 Garching, Munich, Germany.
Joachim
J
Vogt
Helmholtz Zentrum München - Research Center for Environmental Health (GmbH), Institute of Structural Biology , Ingolstädter Landstraße 1 b. 60w, D-85764 Neuherberg, Germany.|BigChem GmbH , Ingolstädter Landstraße 1 b. 60w, D-85764 Neuherberg, Germany.
Igor V
IV
Tetko
D004305:Dose-Response Relationship, Drug; D066298:In Vitro Techniques; D000069550:Machine Learning; D008962:Models, Theoretical; D016571:Neural Networks, Computer