Quantitative Prediction of Rat Hepatotoxicity by Molecular Structure
| العنوان: | Quantitative Prediction of Rat Hepatotoxicity by Molecular Structure |
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| المؤلفون: | Paola Gramatica, Alessandro Sangion, Olivier Taboureau, Ester Papa |
| المصدر: | International Journal of Quantitative Structure-Property Relationships. 3:49-60 |
| بيانات النشر: | IGI Global, 2018. |
| سنة النشر: | 2018 |
| مصطلحات موضوعية: | 0301 basic medicine, 03 medical and health sciences, 030104 developmental biology, 0404 agricultural biotechnology, Chemistry, Biophysics, Molecule, 04 agricultural and veterinary sciences, 040401 food science |
| الوصف: | In this article, Quantitative Structure Activity Relationships (QSAR) were generated to link the structure of over 120 heterogeneous drugs to rat hepatotoxicity. Existing studies, performed on the same data set, could not highlight relevant structure-activity relationships, and suggested models for the prediction of hepatotoxicity based on genomic data. Binary activity responses were used for the development of classification QSARs using theoretical molecular descriptors calculated with the software PaDEL-Descriptor. A statistically powerful QSAR based on six descriptors was generated by using k-Nearest Neighbour (k-NN) method and by applying the Genetic Algorithm (GA) as variable selection procedure. The new k-NN QSAR outperforms published models by providing better accuracy and less false negatives. This model is a valid alternative to approaches based on genomic descriptors, which cannot be used in virtual screening of new compounds (pre- or post-synthesis) without experimental data. |
| تدمد: | 2379-7479 2379-7487 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be3e9d8a805e59c6b020b9c0a83eddd2 https://doi.org/10.4018/ijqspr.2018070104 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi.dedup.....be3e9d8a805e59c6b020b9c0a83eddd2 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 23797479 23797487 |
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