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
An integration processing system of three-dimensional laser scanning information visualization in goaf was developed. It is provided with multiple functions, such as laser scanning information management for goaf, clo...An integration processing system of three-dimensional laser scanning information visualization in goaf was developed. It is provided with multiple functions, such as laser scanning information management for goaf, cloud data de-noising optimization, construction, display and operation of three-dimensional model, model editing, profile generation, calculation of goaf volume and roof area, Boolean calculation among models and interaction with the third party soft ware. Concerning this system with a concise interface, plentiful data input/output interfaces, it is featured with high integration, simple and convenient operations of applications. According to practice, in addition to being well-adapted, this system is favorably reliable and stable.展开更多
The Cooperative Principle proposed by Herbert Paul Grice in 1967 requires speakers’utterances to comply with the objective of discourses,while receivers construct assumptions by reasoning speakers’implicatures.He se...The Cooperative Principle proposed by Herbert Paul Grice in 1967 requires speakers’utterances to comply with the objective of discourses,while receivers construct assumptions by reasoning speakers’implicatures.He set some maxims and sub-maxims to attempt to explain how the hearers get what is meant from what is said by speakers.What interests me is that the Maxim of Relation only includes one simple annotation—Be relevant without any other sub-maxims.Honestly,this is too obscure.So I would like to analyse Grice’s Maxim of Relation from its definition as well as classification,the discourse-topic and the relationship with context.And,more remarkable,the research method of this article is to explore the essence of the Maxim of Relation based on the opposite side as Dan Sperber and Deirdre Susan Moir Wilson’s the Principle of Relevance(Relevance Theory).展开更多
Based on the obtained data of half-lives（t1/2） for 31 polychlorinated biphenyl congeners（PCBs）, 3D quantitative structure-activity relationship（QSAR） pharmacophore was used to establish a 3D QSAR model to predic...Based on the obtained data of half-lives（t1/2） for 31 polychlorinated biphenyl congeners（PCBs）, 3D quantitative structure-activity relationship（QSAR） pharmacophore was used to establish a 3D QSAR model to predict the t1/2 values of the remaining 178 PCBs, using the structural parameters as independent variables and lgt1/2 values as the dependent variable. Among this process, the whole data set（31 compounds） was divided into a training set（24 compounds） for model generation and a test set（7 compounds） for model validation. Then, the full factor experimental design was used to research the potential second-order interactional effect between different substituent positions, obtaining the final regulation scheme for PCB. At last, a 3D QSAR pharmacophore model was established to validate the reasonable regulation targeting typical PCB with respect to half-lives and thermostability. As a result, the cross-validation correlation coefficient（q2） obtained by the 3D QSAR model was 0.845（〉0.5） and the coefficient of determination（r2） obtained was 0.936（〉0.9）, indicating that the models were robust and predictive. CoMSIA analyses upon steric, electrostatic and hydrophobic fields were 0.7%, 85.9%, and 13.4%, respectively. The electrostatic field was determined to be a primary factor governing the tt/2. From CoMSIA contour maps, tl/2 increased when substi- tuents possessed electropositive groups at the 2＇-, 3-, Y-, 5- and 5＇- positions and electronegative groups at the 3-, 3＇-, 5-, 6- and 6＇- positions, which could increase the PCB stability in transformer insulation oil. Modification of two typical PCB congeners（PCB-77 and PCB-81） showed that the lgtl/2 for three selected modified compounds increased by 13%（average ratio） compared with that of each congener and the thermostability of them were higher, validating the reasonability of the regulatory scheme obtained from the 3D QSAR model. These results are expected to be beneficial in predicting tl/2 values of PCB homologues and derivatives and in providing a theoretical foundation for further elucidation of the stability of PCBs.展开更多
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Project(51274250)supported by the National Natural Science Foundation of ChinaProject(2012BAK09B02-05)supported by the National Key Technology R&D Program during the 12th Five-year Plan of China
文摘An integration processing system of three-dimensional laser scanning information visualization in goaf was developed. It is provided with multiple functions, such as laser scanning information management for goaf, cloud data de-noising optimization, construction, display and operation of three-dimensional model, model editing, profile generation, calculation of goaf volume and roof area, Boolean calculation among models and interaction with the third party soft ware. Concerning this system with a concise interface, plentiful data input/output interfaces, it is featured with high integration, simple and convenient operations of applications. According to practice, in addition to being well-adapted, this system is favorably reliable and stable.
文摘The Cooperative Principle proposed by Herbert Paul Grice in 1967 requires speakers’utterances to comply with the objective of discourses,while receivers construct assumptions by reasoning speakers’implicatures.He set some maxims and sub-maxims to attempt to explain how the hearers get what is meant from what is said by speakers.What interests me is that the Maxim of Relation only includes one simple annotation—Be relevant without any other sub-maxims.Honestly,this is too obscure.So I would like to analyse Grice’s Maxim of Relation from its definition as well as classification,the discourse-topic and the relationship with context.And,more remarkable,the research method of this article is to explore the essence of the Maxim of Relation based on the opposite side as Dan Sperber and Deirdre Susan Moir Wilson’s the Principle of Relevance(Relevance Theory).
文摘Based on the obtained data of half-lives（t1/2） for 31 polychlorinated biphenyl congeners（PCBs）, 3D quantitative structure-activity relationship（QSAR） pharmacophore was used to establish a 3D QSAR model to predict the t1/2 values of the remaining 178 PCBs, using the structural parameters as independent variables and lgt1/2 values as the dependent variable. Among this process, the whole data set（31 compounds） was divided into a training set（24 compounds） for model generation and a test set（7 compounds） for model validation. Then, the full factor experimental design was used to research the potential second-order interactional effect between different substituent positions, obtaining the final regulation scheme for PCB. At last, a 3D QSAR pharmacophore model was established to validate the reasonable regulation targeting typical PCB with respect to half-lives and thermostability. As a result, the cross-validation correlation coefficient（q2） obtained by the 3D QSAR model was 0.845（〉0.5） and the coefficient of determination（r2） obtained was 0.936（〉0.9）, indicating that the models were robust and predictive. CoMSIA analyses upon steric, electrostatic and hydrophobic fields were 0.7%, 85.9%, and 13.4%, respectively. The electrostatic field was determined to be a primary factor governing the tt/2. From CoMSIA contour maps, tl/2 increased when substi- tuents possessed electropositive groups at the 2＇-, 3-, Y-, 5- and 5＇- positions and electronegative groups at the 3-, 3＇-, 5-, 6- and 6＇- positions, which could increase the PCB stability in transformer insulation oil. Modification of two typical PCB congeners（PCB-77 and PCB-81） showed that the lgtl/2 for three selected modified compounds increased by 13%（average ratio） compared with that of each congener and the thermostability of them were higher, validating the reasonability of the regulatory scheme obtained from the 3D QSAR model. These results are expected to be beneficial in predicting tl/2 values of PCB homologues and derivatives and in providing a theoretical foundation for further elucidation of the stability of PCBs.
