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161.
162.
Summary Two programs, OVID and SUPER, for exploring the similarity of molecules with respect to their action at a receptor are described. OVID accepts two molecules as input and optimizes the three-dimensional overlap of specified atoms in one molecule with specified atoms in the second molecule. The result is expressed as a percent of the theoretical maximum. OVID gives a quantitative measure of the extent of a guessed correspondence between two molecules based on volume overlap of selected atoms. The Achilles' heel of OVID is that the correspondence between the two molecules has to be guessed. We realized that it would be better to systematically examine all possible correspondences of two structures to minimize the chance of overlooking a superior correspondence. We created SUPER to satisfy this need. SUPER accepts two molecules as input and finds the top twenty correspondences of their surfaces and charge distributions, giving a quantitative measure of the extent of each correspondence. An instructive example of the application of OVID and SUPER to the design of leukotriene D4 receptor antagonists is described. SUPER appears to be a practical brainstorming tool for the medicinal chemist trying to understand how molecules whose structures may not resemble one another in an obvious way can bind to the same site. 相似文献
163.
Xian-Biao Zhang Yu-Fan Zhang Hang Li Jie Cui Song Jiang Ben Yang Yang Zhang Yao Zhang Zhen-Chao Dong 《化学物理学报(中文版)》2022,35(5):713-719
The quality of the scanning tip is crucial for tip-enhanced Raman spectroscopy (TERS) experiments towards large signal enhancement and high spatial resolution. In this work, we report a controllable fabrication method to prepare TERS-active tips by modifying the tip apex at the atomic scale, and propose two important criteria to in-situ judge the tip's TERS activity for tip-enhanced Raman measurements. One criterion is based on the downshift of the first image potential state to monitor the coupling between the far-field incident laser and near-field plasmon; the other is based on the appearance of the low-wavenumber Raman peaks associated with an atomistic protrusion at the tip apex to judge the coupling efficiency of emissions from the near field to the far field. This work provides an effective method to quickly fabricate and judge TERS-active tips before real TERS experiments on target molecules and other materials, which is believed to be instrumental for the development of TERS and other tip-enhanced spectroscopic techniques. 相似文献
164.
发展了一种基于逆卷积神经网络的图像级重建方法用于聚变等离子体辐射分布的断层反演.通过引入结构相似度(SSIM)作为损失函数,该方法在模拟数据实验中表现出了较好的重建效果.模拟实验结果表明,在弦积分信号噪声强度为10%、15%及20%时,该方法的重建结果依然具有良好的精确度和鲁棒性. 相似文献
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167.
Li Jing Yang Xuan Yu Jianping 《电子科学学刊(英文版)》2007,24(4):515-522
Common tools based on landmarks in medical image elastic registration are Thin Plate Spline (TPS) and Compact Support Radial Basis Function (CSRBF). TPS forces the corresponding landmarks to exactly match each other and minimizes the bending energy of the whole image. However, in real application, such scheme would deform the image globally when deformation is only local. CSRBF needs manually determine the support size, although its deformation is limited local. Therefore, to limit the effect of the deformation, new Compact Support Thin Plate Spline algorithm (CSTPS) is approached, analyzed and applied. Such new approach gains optimal mutual information, which shows its registration result satisfactory. The experiments also show it can apply in both local and global elastic registration. 相似文献
168.
Bin Tian Robert J. Sclabassi Jennting T. Hsu Qiang Liu Ching Chung Li Mingui Sun 《电子科学学刊(英文版)》2007,24(5):642-648
Research interest in multi-frame Superresolution has risen substantially in recent years.This paper presents a modified Projection Onto Convex Set (POCS) superresolution method based on wavelet transform.The method analyzes the image formation model from wavelet multiresolution analysis point of view and defines an closed convex set and its corresponding projection based on wavelet transform.An iterative procedure is utilized to reduce the estimated errors of the result image,and this guarantees the estimated image to lay in the intersection of different convex sets,thus produces a high resolution image with a reduced error.The effectiveness of the algorithm is demonstrated by experimental results. 相似文献
169.
Chen Ken Wang Ping Wang Lunyao 《电子科学学刊(英文版)》2007,24(6):792-797
In this paper the design and implementation of Multi-Dimensional (MD) filter, particularly 3-Dimensional (3D) filter, are presented. Digital (discrete domain) filters applied to image and video signal processing using the novel 3D multirate algorithms for efficient implementation of moving object extraction are engineered with an example. The multirate (decimation and/or interpolation) signal processing algorithms can achieve significant savings in computation and memory usage. The proposed algorithm uses the mapping relations of z-transfer functions between non-multirate and multirate mathematical expressions in terms of time-varying coefficient instead of traditional polyphase de- composition counterparts. The mapping properties can be readily used to efficiently analyze and synthesize MD multirate filters. 相似文献
170.
太阳射电爆发中图像网纹消除的小波NeighShrink方法 总被引:1,自引:1,他引:0
绝大多数观测得到的太阳爆发数据中均含有大量的噪声,这给数据的后续处理带来极大的困难。文章分析和研究了NeighShrink阈值函数的特点以及邻域窗口大小的选择依据,在此基础上提出了一种新的小波NeighShrink平方根阈值方法用于图像去噪。首先对太阳爆发灰度图中的每一通道作了规范化处理,在一定程度上去除由于通道间的差异造成的横条纹,然后将预处理后的图像进行小波分解,采用小波Neigh-Shrink平方根阈值函数对其小波系数作阈值处理,最后利用小波反变换恢复图像。实验结果表明该方法可以有效地实现去除干扰、增强有用信息的目的。 相似文献