| 大黄素衍生物抗肿瘤活性的神经网络模型 |
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| 引用本文： | 赵蔡斌,王占领,闵锁田,赖普辉.大黄素衍生物抗肿瘤活性的神经网络模型[J].计算机与应用化学,2007,24(3):341-344. |
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| 作者姓名： | 赵蔡斌 王占领 闵锁田 赖普辉 |
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| 作者单位： | 陕西理工学院化学与环境科学学院,陕西,汉中,723000;陕西理工学院机械工程学院,陕西,汉中,723003 |
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| 基金项目： | 陕西理工学院专项科研项目(SLGQD0508) |
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| 摘 要： | 目的:建立大黄素衍生物抗肿瘤活性的神经网络模型。方法:采用量子化学的AM1算法,计算了12个大黄素衍生物分子的结构参数,并用逐步回归分析,筛选结构参数。结果:利用筛选后的结构参数,建立大黄素衍生物抗肿瘤活性的神经网络模型。结论:抽一法交叉预报结果表明,本文建立的大黄素衍生物抗肿瘤活性的神经网络模型,预报结果可靠,具有一定的应用价值。
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| 关 键 词： | 大黄素衍生物 抗肿瘤活性 构效关系 AM1算法 神经网络 |
| 文章编号： | 1001-4160（2007）03-341-344 |
| 修稿时间： | 2006-03-212006-07-28 |
The ANN model of antitumor activities of emodin erivatives |
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| Zhao Caibin,Wang Zhanling,Min Suotian,Lai Puhui.The ANN model of antitumor activities of emodin erivatives[J].Computers and Applied Chemistry,2007,24(3):341-344. |
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| Authors: | Zhao Caibin Wang Zhanling Min Suotian Lai Puhui |
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| Affiliation: | 1. College of Chemistry and Environment Science, Shaan Xi University of Technology, Hanzhong, 723000, Shannxi, China; 2. College of Mechanical Engineering, Shann Xi University of Technology, Hanzhong, 723003, Shannxi, China |
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| Abstract: | AIM:to set up the neural network model of antitumor activities of emodin erivatives.METHOD:12 emodin erivatives' structural parameters were calculated using AM1 method of quantum chemistry.In addition,these parameters were selected by stepwise regression method.RESULTS:the neural network model was set up successfully using the preselected parameters.CONCLUSION:the results of the leave-one-out-cross-validation show the model is creditable and valuable for developing emodin drugs with high antitumor activities. |
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| Keywords: | emodin erivatives antitumor activities QSAR AM1 method artificial neural network |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
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