基于SVM和Elman算法的芳基吡啶酮肟QSAR研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY Physical Chemistry Research Pub Date : 2020-06-01 DOI:10.22036/PCR.2020.205099.1686

Wan Zhong-Yu

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引用次数: 1

摘要

基于拓扑化学理论，使用量子化学方法计算分子的91电距离矢量（Mi），用于表征分子所处的化学微环境。采用多元逐步回归方法筛选变量，得到三元最优方程。相关系数R2=0.87R2CV=0.673，通过FIT和AIC。三元变量用作输入集，抑制率用作输出集。使用LS-SVM和Elman ANN算法进行预测和比较。结果表明，R2分别为0.993和0.994。预测能力相似。但Elman的稳定性较好，影响分子的二维结构是结构片段，如=CH-，-CH<。

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QSAR Study of Arylpyridone Oxime Based on the SVM and Elman Algorithms

Based on topological chemistry theory, a quantum chemistry method is used to calculate the 91 electrical distance vector (Mi) of a molecule, which is used to characterize the chemical microenvironment in which the molecule is located. The multivariate stepwise regression method was used to screen the variables to obtain the ternary best equation. Correlation coefficient R2=0.887, R2CV=0.673, passed by FIT and AIC .The ternary variable is used as the input set, and the inhibition rate is used as the output set. The LS-SVM and Elman-ANN algorithms are used for prediction and comparison. The results show that R2 is 0.993 and 0.994 respectively. The prediction ability is similar. But the stability of Elman is better, and the two-dimensional structure affecting the molecule is structural fragments such as =CH-, -CH<.

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

期刊介绍： The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.