ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model.
ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model.
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DOI：
10.1021/acs.chemrestox.5b00481
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发表时间：
2016-05-16
影响因子：
4.1
通讯作者：
Tetko IV
中科院分区：
文献类型：
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作者：
Novotarskyi S;Abdelaziz A;Sushko Y;Körner R;Vogt J;Tetko IV
ToxCast EPA 挑战由 TopCoder 于 2014 年春季管理。该挑战的目标是开发一个模型，根据体外测量和计算机描述符计算来预测最低效应水平 (LEL) 浓度。本文总结了用于开发 Rank-I 模型的计算步骤，该模型计算了挑战的秘密测试数据集的最低预测误差。该模型是使用公开的在线 CHEmical 数据库和建模环境 (OCHEM) 开发的，可在 上免费获取。令人惊讶的是，该模型没有使用任何体外测量。描述了用于开发模型的决策步骤的逻辑以及跳过包含体外测量的原因。我们还表明，纳入体外测定不会提高模型的准确性。
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 . 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.