International Journal of Molecular Sciences | |
Prediction of Radical Scavenging Activities of Anthocyanins Applying Adaptive Neuro-Fuzzy Inference System (ANFIS) with Quantum Chemical Descriptors | |
Changho Jhin1  | |
[1] Department of Food and Nutrition, Research Institute of Human Ecology, Seoul National University, Seoul 151-742, Korea; E-Mail | |
关键词: QSAR; anthocyanin; semi-empirical; ANFIS; quantum chemical calculation; | |
DOI : 10.3390/ijms150814715 | |
来源: mdpi | |
【 摘 要 】
Radical scavenging activity of anthocyanins is well known, but only a few studies have been conducted by quantum chemical approach. The adaptive neuro-fuzzy inference system (ANFIS) is an effective technique for solving problems with uncertainty. The purpose of this study was to construct and evaluate quantitative structure-activity relationship (QSAR) models for predicting radical scavenging activities of anthocyanins with good prediction efficiency. ANFIS-applied QSAR models were developed by using quantum chemical descriptors of anthocyanins calculated by semi-empirical PM6 and PM7 methods. Electron affinity (
【 授权许可】
CC BY
© 2014 by the authors; licensee MDPI, Basel, Switzerland.
【 预 览 】
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RO202003190022595ZK.pdf | 3185KB | download |