A 3-Dimensional computer aided garment design (CAGD) system has been developed andimplemented on a high-performance workstation. We studied various approaches to the func-tional modelling of garment designs for the sy...A 3-Dimensional computer aided garment design (CAGD) system has been developed andimplemented on a high-performance workstation. We studied various approaches to the func-tional modelling of garment designs for the system. According to the characteristic data of a hu-man body, the models of human body and the garment are displayed on the screen, then we canmodify the garment with various styles and different sizes. The system can transform the 3-Dgarment to the 2-D pieces. The system has improved design efficiency. Various potential alterna-tives and improvement of the system have also been studied and explored.展开更多
目的:构建并应用蛋白酪氨酸磷酸酶SHP-2抑制剂药效团模型。方法:应用Discovery Studio 3.5软件包中的基于分子共同特征Hip Hop和基于配体-受体晶体复合物CPB两种算法构建出SHP-2抑制剂药效团模型,应用Receiver-operating curve(ROC)分...目的:构建并应用蛋白酪氨酸磷酸酶SHP-2抑制剂药效团模型。方法:应用Discovery Studio 3.5软件包中的基于分子共同特征Hip Hop和基于配体-受体晶体复合物CPB两种算法构建出SHP-2抑制剂药效团模型,应用Receiver-operating curve(ROC)分析方法对产生的药效团模型进行验证并对ZINC数据库进行筛选,最后应用Schrodinger Suite 2009中的Qikprop模块预测这些化合物的吸收、分布、代谢、排泄的性质,并与已报道的部分化合物作比较。结果:应用Hip Hop和CPB两种算法分别构建了识别活性与非活性分子能力最强的药效团模型,并且通过这两个模型筛选出了35个具有潜在SHP-2抑制活性的化合物,通过ADME预测得出设计出的化合物具有较好的ADME性质。结论:该两种药效团模型可以用于后续SHP-2小分子药物的筛选和优化,且采用两种药效团联合筛选的方法为计算机辅助药物设计提供了一个新的思路。展开更多
This paper introduces the algebraic property of bivariate orthonormal Jacobi polynomials into geometric approximation. Based on the latest results on the transformation formulae between bivariate Bernstein polynomials...This paper introduces the algebraic property of bivariate orthonormal Jacobi polynomials into geometric approximation. Based on the latest results on the transformation formulae between bivariate Bernstein polynomials and Jacobi polynomials, we naturally deduce a novel algorithm for multi-degree reduction of triangular B^zier surfaces. This algorithm possesses four characteristics： ability of error forecast, explicit expression, less time consumption, and best precision. That is, firstly, whether there exists a multi-degree reduced surface within a prescribed tolerance is judged beforehand; secondly, all the operations of multi-degree reduction are just to multiply the column vector generated by sorting the series of the control points of the original surface in lexicographic order by a matrix; thirdly, this matrix can be computed at one time and stored in an array before processing degree reduction; fourthly, the multi-degree reduced surface achieves an optimal approximation in the norm L2. Some numerical experiments are presented to validate the effectiveness of this algorithm, and to show that the algorithm is applicable to information processing of products in CAD system.展开更多
文摘A 3-Dimensional computer aided garment design (CAGD) system has been developed andimplemented on a high-performance workstation. We studied various approaches to the func-tional modelling of garment designs for the system. According to the characteristic data of a hu-man body, the models of human body and the garment are displayed on the screen, then we canmodify the garment with various styles and different sizes. The system can transform the 3-Dgarment to the 2-D pieces. The system has improved design efficiency. Various potential alterna-tives and improvement of the system have also been studied and explored.
文摘目的:构建并应用蛋白酪氨酸磷酸酶SHP-2抑制剂药效团模型。方法:应用Discovery Studio 3.5软件包中的基于分子共同特征Hip Hop和基于配体-受体晶体复合物CPB两种算法构建出SHP-2抑制剂药效团模型,应用Receiver-operating curve(ROC)分析方法对产生的药效团模型进行验证并对ZINC数据库进行筛选,最后应用Schrodinger Suite 2009中的Qikprop模块预测这些化合物的吸收、分布、代谢、排泄的性质,并与已报道的部分化合物作比较。结果:应用Hip Hop和CPB两种算法分别构建了识别活性与非活性分子能力最强的药效团模型,并且通过这两个模型筛选出了35个具有潜在SHP-2抑制活性的化合物,通过ADME预测得出设计出的化合物具有较好的ADME性质。结论:该两种药效团模型可以用于后续SHP-2小分子药物的筛选和优化,且采用两种药效团联合筛选的方法为计算机辅助药物设计提供了一个新的思路。
基金Supported by the National Grand Fundamental Research 973 Program of China (Grant No. 2004CB719400)the National Natural Science Foun-dation of China (Grant Nos. 60673031 and 60333010)the National Natural Science Foundation for Innovative Research Groups (Grant No. 60021201)
文摘This paper introduces the algebraic property of bivariate orthonormal Jacobi polynomials into geometric approximation. Based on the latest results on the transformation formulae between bivariate Bernstein polynomials and Jacobi polynomials, we naturally deduce a novel algorithm for multi-degree reduction of triangular B^zier surfaces. This algorithm possesses four characteristics： ability of error forecast, explicit expression, less time consumption, and best precision. That is, firstly, whether there exists a multi-degree reduced surface within a prescribed tolerance is judged beforehand; secondly, all the operations of multi-degree reduction are just to multiply the column vector generated by sorting the series of the control points of the original surface in lexicographic order by a matrix; thirdly, this matrix can be computed at one time and stored in an array before processing degree reduction; fourthly, the multi-degree reduced surface achieves an optimal approximation in the norm L2. Some numerical experiments are presented to validate the effectiveness of this algorithm, and to show that the algorithm is applicable to information processing of products in CAD system.
