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
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)...
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| Veröffentlicht in: | Analytical Sciences 2007, Vol.23(9), pp.1091-1095 |
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| container_issue | 9 |
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| container_title | Analytical Sciences |
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| creator | MAHANI, Mohamad Khayatzadeh CHALOOSI, Marzieh MARAGHEH, Mohamad Ghanadi KHANCHI, Ali Reza AFZALI, Daryoush |
| description | 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. |
| doi_str_mv | 10.2116/analsci.23.1091 |
| format | Article |
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| fulltext | fulltext |
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| ispartof | Analytical Sciences, 2007, Vol.23(9), pp.1091-1095 |
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| language | eng |
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| source | J-STAGE Free; MEDLINE; SpringerLink Journals; Open Access Titles of Japan; EZB-FREE-00999 freely available EZB journals; Free Full-Text Journals in Chemistry |
| subjects | Acute Disease Amides - toxicity Amines - toxicity Animals Linear Models Neural Networks (Computer) Rats Software |
| title | 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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