The human pregnane X receptor(hPXR) plays a critical role in the metabolism, transport and clearance of xenobiotics in the liver and intestine. The hPXR can be activated by a structurally diverse of drugs to initiat...The human pregnane X receptor(hPXR) plays a critical role in the metabolism, transport and clearance of xenobiotics in the liver and intestine. The hPXR can be activated by a structurally diverse of drugs to initiate clinically relevant drug-drug interactions. In this article, in silico investigation was performed on a structurally diverse set of drugs to identify critical structural features greatly related to their agonist activity towards h PXR. Heuristic method(HM)-Best Subset Modeling(BSM) and HM-Polynomial Neural Networks(PNN) were utilized to develop the linear and non-linear quantitative structure-activity relationship models. The applicability domain(AD) of the models was assessed by Williams plot. Statistically reliable models with good predictive power and explain were achieved(for HM-BSM, r^2=0.881, q^2_(LOO)=0.797, q^2_(EXT)=0.674; for HM-PNN, r^2=0.882, q^2_(LOO)=0.856, q^2_(EXT)=0.655). The developed models indicated that molecular aromatic and electric property, molecular weight and complexity may govern agonist activity of a structurally diverse set of drugs to h PXR.展开更多
This paper is concerned with the connection between the Volterra series and the regular perturbation method in nonlinear systems analyses. It is revealed for the first time that, for a forced polynomial nonlinear syst...This paper is concerned with the connection between the Volterra series and the regular perturbation method in nonlinear systems analyses. It is revealed for the first time that, for a forced polynomial nonlinear system, if its derived linear system is a damped dissipative system, the steady response obtained through the regular perturbation method is exactly identical to the response given by the Volterra series. On the other hand, if the derived linear system is an undamped conservative system, then the Volterra series is incapable of modeling the forced polynomial nonlinear system. Numerical examples are further presented to illustrate these points. The results provide a new criterion for quickly judging whether the Volterra series is applicable for modeling a given polynomial nonlinear system.展开更多
电离层foF2是短波通信、天波超视距雷达系统所需的关键环境参数,使用2006—2014年COMSIC(constellation observing system for meteorology,ionosphere,and climate)掩星电离层数据和多项式方法,自主构建了高精度全球电离层foF2经验模型...电离层foF2是短波通信、天波超视距雷达系统所需的关键环境参数,使用2006—2014年COMSIC(constellation observing system for meteorology,ionosphere,and climate)掩星电离层数据和多项式方法,自主构建了高精度全球电离层foF2经验模型,并使用2015—2019年观测数据进行独立检验。本模型结果与建模及独立检验时段电离层foF2观测数据的相关系数分别为0.948和0.937,平均偏差分别为2.38%和3.08%,相对误差分别为11.72%和12.69%。利用该模型研究了电离层foF2时空变化特征,结果表明电离层foF2日夜变化幅度随纬度增加而变大,春秋分季期间南半球日夜变化幅度显著高于北半球,而夏季半球则远低于冬季半球。电离层foF2季节变化幅度随纬度增加而变大,夜间电离层foF2的季节变化以年特征为主,白天则包含了显著的年、半年特征,夜间季节变化幅度明显高于白天,南半球显著高于北半球。电离层foF2中纬槽现象主要出现在春秋分季夜间,经度方向四波结构主要出现在太阳活动低年和春秋分季期间。展开更多
Kernel functions play an important role in defining new search directions for primal-dual interior-point algorithm for solving linear optimization problems. In this paper we present a new kernel function which yields ...Kernel functions play an important role in defining new search directions for primal-dual interior-point algorithm for solving linear optimization problems. In this paper we present a new kernel function which yields an algorithm with the best known complexity bound for both large- and small-update methods.展开更多
The optimal condition and its geometrical characters of the least square adjustment were proposed. Then the relation between the transformed surface and least squares was discussed. Based on the above, a non iterative...The optimal condition and its geometrical characters of the least square adjustment were proposed. Then the relation between the transformed surface and least squares was discussed. Based on the above, a non iterative method, called the fitting method of pseudo polynomial, was derived in detail. The final least squares solution can be determined with sufficient accuracy in a single step and is not attained by moving the initial point in the view of iteration. The accuracy of the solution relys wholly on the frequency of Taylor’s series. The example verifies the correctness and validness of the method. [展开更多
基金supported by grants from the Natural Science Research Project of Institution of Higher Education of Jiangsu Province(No.11KJB180006)National Natural Science Foundation of China(No.21277074 and No.81302458)
文摘The human pregnane X receptor(hPXR) plays a critical role in the metabolism, transport and clearance of xenobiotics in the liver and intestine. The hPXR can be activated by a structurally diverse of drugs to initiate clinically relevant drug-drug interactions. In this article, in silico investigation was performed on a structurally diverse set of drugs to identify critical structural features greatly related to their agonist activity towards h PXR. Heuristic method(HM)-Best Subset Modeling(BSM) and HM-Polynomial Neural Networks(PNN) were utilized to develop the linear and non-linear quantitative structure-activity relationship models. The applicability domain(AD) of the models was assessed by Williams plot. Statistically reliable models with good predictive power and explain were achieved(for HM-BSM, r^2=0.881, q^2_(LOO)=0.797, q^2_(EXT)=0.674; for HM-PNN, r^2=0.882, q^2_(LOO)=0.856, q^2_(EXT)=0.655). The developed models indicated that molecular aromatic and electric property, molecular weight and complexity may govern agonist activity of a structurally diverse set of drugs to h PXR.
基金supported by the National Science Fund for Distinguished Young Scholars(11125209)the National Natural Science Foundation of China(51121063 and 10702039)
文摘This paper is concerned with the connection between the Volterra series and the regular perturbation method in nonlinear systems analyses. It is revealed for the first time that, for a forced polynomial nonlinear system, if its derived linear system is a damped dissipative system, the steady response obtained through the regular perturbation method is exactly identical to the response given by the Volterra series. On the other hand, if the derived linear system is an undamped conservative system, then the Volterra series is incapable of modeling the forced polynomial nonlinear system. Numerical examples are further presented to illustrate these points. The results provide a new criterion for quickly judging whether the Volterra series is applicable for modeling a given polynomial nonlinear system.
文摘电离层foF2是短波通信、天波超视距雷达系统所需的关键环境参数,使用2006—2014年COMSIC(constellation observing system for meteorology,ionosphere,and climate)掩星电离层数据和多项式方法,自主构建了高精度全球电离层foF2经验模型,并使用2015—2019年观测数据进行独立检验。本模型结果与建模及独立检验时段电离层foF2观测数据的相关系数分别为0.948和0.937,平均偏差分别为2.38%和3.08%,相对误差分别为11.72%和12.69%。利用该模型研究了电离层foF2时空变化特征,结果表明电离层foF2日夜变化幅度随纬度增加而变大,春秋分季期间南半球日夜变化幅度显著高于北半球,而夏季半球则远低于冬季半球。电离层foF2季节变化幅度随纬度增加而变大,夜间电离层foF2的季节变化以年特征为主,白天则包含了显著的年、半年特征,夜间季节变化幅度明显高于白天,南半球显著高于北半球。电离层foF2中纬槽现象主要出现在春秋分季夜间,经度方向四波结构主要出现在太阳活动低年和春秋分季期间。
基金Supported by National Natural Science Foundation of China (Grant Nos.10771133 and 70871082)Shanghai Leading Academic Discipline Project (Grant No.S30104)
文摘Kernel functions play an important role in defining new search directions for primal-dual interior-point algorithm for solving linear optimization problems. In this paper we present a new kernel function which yields an algorithm with the best known complexity bound for both large- and small-update methods.
文摘The optimal condition and its geometrical characters of the least square adjustment were proposed. Then the relation between the transformed surface and least squares was discussed. Based on the above, a non iterative method, called the fitting method of pseudo polynomial, was derived in detail. The final least squares solution can be determined with sufficient accuracy in a single step and is not attained by moving the initial point in the view of iteration. The accuracy of the solution relys wholly on the frequency of Taylor’s series. The example verifies the correctness and validness of the method. [