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Title: QSAR and predictors of eye and skin effects
Authors: Liew, C.Y.
Yap, C.W. 
Keywords: Bioinformatics
Eye/skin irritation
Prediction program
Structureactivity relationships
Support vector machine
Issue Date: Mar-2013
Citation: Liew, C.Y., Yap, C.W. (2013-03). QSAR and predictors of eye and skin effects. Molecular Informatics 32 (3) : 281-290. ScholarBank@NUS Repository.
Abstract: In this study, the ensemble of features and training samples was examined with a collection of support vector machines. The effects of data sampling methods, ratio of positive to negative compounds, and types of base models combiner to produce ensemble models were explored. The ensemble method was applied to produce four separate in silico models to classify the labels for eye/skin corrosion (H314), skin irritation (H315), serious eye damage (H318), and eye irritation (H319), which are defined in the "Globally Harmonized System of Classification and Labelling of Chemicals". To the best of our knowledge, the training set used in this work is one of the largest (made of publicly available data) with acceptable prediction performances. These models were distributed via PaDEL-DDPredictor ( padelddpredictor) that can be downloaded freely for public use. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Source Title: Molecular Informatics
ISSN: 18681743
DOI: 10.1002/minf.201200119
Appears in Collections:Staff Publications

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