Year: 2016
Type: article
Abstract: 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.
Source: Chemical Research in Toxicology
Authors: Sergii Novotarskyi, Ahmed Abdelaziz, Yurii Sushko, Robert Körner, Joachim Vogt, Igor V. Tetko
Institutions: Technical University of Munich, Helmholtz Munich
Language: English
Subfield: Drug Discovery
Domain: Life Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
OpenAlex ID: W2342596260