Prediction of Acute in vivo Toxicity of Some Amine and Amide Drugs to Rats by Multiple Linear Regression, Partial Least Squares and an Artificial Neural Network
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- MAHANI Mohamad Khayatzadeh
- Faculty of Chemistry, Tarbiat Moalem University
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- CHALOOSI Marzieh
- Faculty of Chemistry, Tarbiat Moalem University
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- MARAGHEH Mohamad Ghanadi
- Jaber Ibn Hayan Research Laboratories, Nuclear Science and Technology Research Institute
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- KHANCHI Ali Reza
- Jaber Ibn Hayan Research Laboratories, Nuclear Science and Technology Research Institute
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- AFZALI Daryoush
- Faculty of Science, Department of Chemistry, Shahid Bahonar University
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The oral acute in vivo toxicity of 32 amine and amide drugs was related to their structural-dependent properties. Genetic algorithm-partial least-squares and stepwise variable selection was applied to select of meaningful descriptors. Multiple linear regression (MLR), artificial neural network (ANN) and partial least square (PLS) models were created with selected descriptors. The predictive ability of all three models was evaluated and compared on a set of five drugs, which were not used in modeling steps. Average errors of 0.168, 0.169 and 0.259 were obtained for MLR, ANN and PLS, respectively.
収録刊行物
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- Analytical Sciences
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Analytical Sciences 23 (9), 1091-1095, 2007
社団法人 日本分析化学会
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詳細情報 詳細情報について
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- CRID
- 1390282679233059840
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- NII論文ID
- 130004441537
- 10019747131
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- NII書誌ID
- AA10500785
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- ISSN
- 13482246
- 09106340
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- NDL書誌ID
- 8890923
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- Web Site
- https://ndlsearch.ndl.go.jp/books/R000000004-I8890923
- https://link.springer.com/content/pdf/10.2116/analsci.23.1091.pdf
- https://link.springer.com/article/10.2116/analsci.23.1091/fulltext.html
- http://www.jstage.jst.go.jp/article/analsci/23/9/23_9_1091/_pdf
- https://search.jamas.or.jp/link/ui/2008113565
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
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