Three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） is used to describe the chemical structures of polychlorinated naphthalenes（PCNs）.After variable screening by stepwise multiple regressio...Three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） is used to describe the chemical structures of polychlorinated naphthalenes（PCNs）.After variable screening by stepwise multiple regression（SMR） technique,the liner relationships between gas-chromatographic relative retention time（RRT）,298 K supercooled liquid pressures（logPL）,n-octanol/air partition coefficient（logKOA）,n-octanol/water partition coefficient（logKOW）,aqueous solubilities（logSW）,relative in vitro potency values（-logEROD） of PCNs and 3D-HoVAIF descriptors have been established by partial least-square（PLS） regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property（activity） relationships of PCNs.Predictive capability of the models has also been demonstrated by leave-one-out cross-validation.Moreover,the predicted values have been presented for those PCNs which are lack of experimentally physico-chemical properties and biological activity by the optimum models.展开更多
A novel three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） was used to describe the chemical structures of 23 benzoxazinone derivatives as antithrombotic drugs.Here a quantitative structure ...A novel three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） was used to describe the chemical structures of 23 benzoxazinone derivatives as antithrombotic drugs.Here a quantitative structure activity relationship（QSAR） model was built by partial least-squares（PLS） regression.The estimation stability and prediction ability of the model were strictly analyzed by both internal and external validations.The correlation coefficients of established PLS model,leave-one-out（LOO） cross-validation,and predicted values versus experimental ones of external samples were R2=0.899,RCV2=0.854 and Qext2=0.868,respectively.These values indicated that the built PLS model had both favorable estimation stability and good prediction capabilities.Furthermore,the satisfactory results showed that 3D-HoVAIF could preferably express the information related to the biological activity of benzoxazinone derivatives.展开更多
The ability to characterize three-dimensional(3D)magnetization distributions in nanoscale magnetic materials and devices is essential to fully understand their static and dynamic magnetic properties.Phase contrast tec...The ability to characterize three-dimensional(3D)magnetization distributions in nanoscale magnetic materials and devices is essential to fully understand their static and dynamic magnetic properties.Phase contrast techniques in the transmission electron microscope(TEM),such as electron holography and electron ptychography,can be used to record two-dimensional(2D)projections of the in-plane magnetic induction of 3D nanoscale objects.Although the 3D magnetic induction can in principle be reconstructed from one or more tilt series of such 2D projections,conventional tomographic reconstruction algorithms do not recover the 3D magnetization within a sample directly.Here,we use simulations to describe the basis of an improved model-based algorithm for the tomographic reconstruction of a 3D magnetization distribution from one or more tilt series of electron optical phase images recorded in the TEM.The algorithm allows a wide range of physical constraints,including a priori information about the sample geometry and magnetic parameters,to be specified.It also makes use of minimization of the micromagnetic energy in the loss function.We demonstrate the reconstruction of the 3D magnetization of a localized magnetic soliton—a hopfion ring—and discuss the influence of noise,choice of magnetic constants,maximum tilt angle and number of tilt axes on the result.The algorithm can in principle be adapted for other magnetic contrast imaging techniques in the TEM,as well as for other magnetic characterization techniques,such as those based on X-rays or neutrons.展开更多
The quantitative structure-activity relationship （QSAR） of 30 acylthiourea analogues was studied by using a three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） to describe their chemical s...The quantitative structure-activity relationship （QSAR） of 30 acylthiourea analogues was studied by using a three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） to describe their chemical structures. The descriptors obtained were screened by stepwise multiple regression （SMR） and a partial least-squares （PLS） regression model was built. The correlation coefficient r^2 of the established model and Leave-One-Out （LOO） Cross-Validation （CV） correlation coefficient q^2 are 0.624 and 0.409, respectively. The model has favorable stability and good prediction capability, and further QSAR analysis showed that hydrophobic interaction has the most important effect on the activity of acylthiourea analogue and 3D-HoVAIF was applicable to the molecular structural characterization and biologicalactivity prediction.展开更多
基金supported by the Ministry of Science and Technology of China (2010DFA32680)the National Natural Science Foundation of China (21005062)the Fundamental Research Funds for the Central Universities (CDJRC10220010)
文摘Three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） is used to describe the chemical structures of polychlorinated naphthalenes（PCNs）.After variable screening by stepwise multiple regression（SMR） technique,the liner relationships between gas-chromatographic relative retention time（RRT）,298 K supercooled liquid pressures（logPL）,n-octanol/air partition coefficient（logKOA）,n-octanol/water partition coefficient（logKOW）,aqueous solubilities（logSW）,relative in vitro potency values（-logEROD） of PCNs and 3D-HoVAIF descriptors have been established by partial least-square（PLS） regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property（activity） relationships of PCNs.Predictive capability of the models has also been demonstrated by leave-one-out cross-validation.Moreover,the predicted values have been presented for those PCNs which are lack of experimentally physico-chemical properties and biological activity by the optimum models.
基金supported by the Natural Science Foundation of Shaanxi Province (2009JQ2005)Foundation of Educational Commission of Shaanxi Province (09JK358) Graduate Innovation Fund of Shaanxi University of Science and Technology
文摘A novel three-dimensional holographic vector of atomic interaction field（3D-HoVAIF） was used to describe the chemical structures of 23 benzoxazinone derivatives as antithrombotic drugs.Here a quantitative structure activity relationship（QSAR） model was built by partial least-squares（PLS） regression.The estimation stability and prediction ability of the model were strictly analyzed by both internal and external validations.The correlation coefficients of established PLS model,leave-one-out（LOO） cross-validation,and predicted values versus experimental ones of external samples were R2=0.899,RCV2=0.854 and Qext2=0.868,respectively.These values indicated that the built PLS model had both favorable estimation stability and good prediction capabilities.Furthermore,the satisfactory results showed that 3D-HoVAIF could preferably express the information related to the biological activity of benzoxazinone derivatives.
基金supported by the National Key R&D Program of China(Grant No.2022YFA1403603)the National Natural Science Funds for Distinguished Young Scholars(Grant No.52325105)+9 种基金the National Natural Science Foundation of China(Grant Nos.12241406,52173215,and 12374098)the CAS Project for Young Scientists in Basic Research(Grant No.YSBR-084)the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB33030100)the Chinese Academy of Sciences(Grant No.JZHKYPT-2021-08)supported by the Office of Basic Energy Sciences,Division of Materials Sciences and Engineering,U.S.Department of Energy(Grant No.DESC0020221)financial support from Fundamental Research Funds for the Central Universitiesthe National Natural Science Fund for Excellent Young Scientists Fund Program(Overseas)and the General Program(Grant No.52373226)the Xiaomi Young Talents Programfunding from the European Research Council under the European Union’s Horizon 2020 Research and Innovation Programme(Grant No.856538)the Deutsche Forschungsgemeinschaft(Grant Nos.405553726,and 403502830)。
文摘The ability to characterize three-dimensional(3D)magnetization distributions in nanoscale magnetic materials and devices is essential to fully understand their static and dynamic magnetic properties.Phase contrast techniques in the transmission electron microscope(TEM),such as electron holography and electron ptychography,can be used to record two-dimensional(2D)projections of the in-plane magnetic induction of 3D nanoscale objects.Although the 3D magnetic induction can in principle be reconstructed from one or more tilt series of such 2D projections,conventional tomographic reconstruction algorithms do not recover the 3D magnetization within a sample directly.Here,we use simulations to describe the basis of an improved model-based algorithm for the tomographic reconstruction of a 3D magnetization distribution from one or more tilt series of electron optical phase images recorded in the TEM.The algorithm allows a wide range of physical constraints,including a priori information about the sample geometry and magnetic parameters,to be specified.It also makes use of minimization of the micromagnetic energy in the loss function.We demonstrate the reconstruction of the 3D magnetization of a localized magnetic soliton—a hopfion ring—and discuss the influence of noise,choice of magnetic constants,maximum tilt angle and number of tilt axes on the result.The algorithm can in principle be adapted for other magnetic contrast imaging techniques in the TEM,as well as for other magnetic characterization techniques,such as those based on X-rays or neutrons.
基金supported by the National High-tech Research Program (the "863" Program, No. 2006AA02Z312)Innovative Group Program for Graduates of Chongqing University, Science and Innovation Fund (No. 200711C1A0010260)
文摘The quantitative structure-activity relationship （QSAR） of 30 acylthiourea analogues was studied by using a three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） to describe their chemical structures. The descriptors obtained were screened by stepwise multiple regression （SMR） and a partial least-squares （PLS） regression model was built. The correlation coefficient r^2 of the established model and Leave-One-Out （LOO） Cross-Validation （CV） correlation coefficient q^2 are 0.624 and 0.409, respectively. The model has favorable stability and good prediction capability, and further QSAR analysis showed that hydrophobic interaction has the most important effect on the activity of acylthiourea analogue and 3D-HoVAIF was applicable to the molecular structural characterization and biologicalactivity prediction.
