引用本文:
齐玉华, 许禄, 杨嘉安. 应用量化参数和拓扑指数研究吡喃酮类化合物结构与活性的相关性[J]. 应用化学,
1999, 16(6): 17-20.
Citation: Qi Yuhua, Xu Lu, Yang Jia'an. Studies on Structures and Activities of Pyrones with Quantum-Chemical Descriptors and Topological Indices[J]. Chinese Journal of Applied Chemistry, 1999, 16(6): 17-20.
Citation: Qi Yuhua, Xu Lu, Yang Jia'an. Studies on Structures and Activities of Pyrones with Quantum-Chemical Descriptors and Topological Indices[J]. Chinese Journal of Applied Chemistry, 1999, 16(6): 17-20.
应用量化参数和拓扑指数研究吡喃酮类化合物结构与活性的相关性
English
Studies on Structures and Activities of Pyrones with Quantum-Chemical Descriptors and Topological Indices
Abstract:
The quantum-chemical descriptors and topological indices have been used in QSAR study of pyrones and the algorithms of "Stepwise regression" and "Leaps and bounds regression" are performed for selection of the variables.The results obtained by using the quasi-Newton neural networks are better than that obtained by multiregression.
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Key words:
- pyrone
- / QSAR
- / quantum-chemical descriptor
- / topological index
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