A multilayer screening approach toward the discovery of novel Pf-DHFR inhibitors

A small yet diverse xanthone library was build and computationally docked against wild type Pf-DHFR by Molegro Virtual Docker (MolDock). For analysis of results an integrated approach based on re-ranking, scaling (based on heavy atom counts), pose clustering and visual inspection was implemented. Standard methods such as self-docking (for docking), EF analysis, average rank determinations (for size normalization), and cluster quality indices (for pose clustering) were used for validation of results. Three compounds X5, X113A and X164B displayed contact footprints similar to the known inhibitors with good scores. Finally, 16 compounds were extracted from ZINC data base by similarity based screening, docking score and drug/lead likeness. Out of these 16 compounds, 11 displayed very close contact footprints to experimentally known inhibitors, indicating there potential utility in further drug discovery efforts.     

VBM lesion detection depends on the normalization template: a study using simulated atrophy

Structural neuroimaging studies are of great interest for neuroscientists, which are reflected in the rising number of papers using voxel-based morphometry (VBM). One major step in VBM is the transformation of images to a standard template, a spatial normalization necessary to ensure that homologous regions are compared while interindividual characteristics are maintained. Templates can be created in different ways, and this may affect the likelihood that differences in gray/white matter density between groups are detected. However, studies investigating the interaction of normalization template and VBM accuracy are sparse. Existing work is based on patient–control group comparisons, and the emerging results are inconclusive. The present paper therefore used simulated atrophy in a simplified one-lesion model to systematically study template effects of VBM analyses implemented in SPM. This allowed us to characterize template-specific biases in reference to a set of prespecified parameters of anatomical difference. The data suggest that the likelihood of correctly detecting the prespecified lesion is modulated by the normalization template. Thereby, the relationship between template-related VBM accuracy and specific group/study characteristics is complex, and there does not appear to be one ‘best template.’ Our data show that template effects are critical and clearly suggest that the choice of template needs careful consideration in relation to the specific research question and study constraints.     

多传感器数据融合性能评估指标及计算方法

数据融合技术是多传感器信息系统的核心技术,为了客观、全面、有效地评估数据融合系统性能,提出、建立了一套较完善的融合评估方法。首先,介绍数据融合的几项评估指标;其次,详细描述各指标定义及计算方法;各指标权重设置要求、特殊场景权重设置建议;各项评估指标百分比集成归一化计算方法;最后,通过仿真实例进一步印证评估方法有效性。文中的融合评估方法已经在课题和工程中得以实现与应用,表明该评估方法是可实现的、有效的,对构建多传感器数据融合评估体系有一定的参考价值。     

基于图像归一化的数字水印嵌入算法研究

为了更好对数字图像版权进行保护,提高数字水印的鲁棒性,以图像归一化技术为基础,提出一种可有效抵抗几何攻击的数字水印新算法。算法利用图像归一化和不变质心理论,通过对原始图像和攻击后的图像的归一化处理,使水印和图像在嵌入与提取过程保证同步,实验结果表明,该算法具有较强的抵抗几何攻击的能力,提高了数字水印抗几何攻击的鲁棒性。嵌入的水印容量较大且水印图像的质量也较高。     

Iterative algorithm for spatial and intensity normalization of MEMRI images. Application to tract-tracing of rat olfactory pathways

Manganese (Mn)-enhanced magnetic resonance imaging (MEMRI) is an emerging technique for visualizing neuronal pathways and mapping brain activity modulation in animal models. Spatial and intensity normalizations of MEMRI images acquired from different subjects are crucial steps as they can influence the results of groupwise analysis. However, no commonly accepted procedure has yet emerged. Here, a normalization method is proposed that performs both spatial and intensity normalizations in a single iterative process without the arbitrary choice of a reference image. Spatial and intensity normalizations benefit from this iterative process. On one hand, spatial normalization increases the accuracy of region of interest (ROI) positioning for intensity normalization. On the other hand, improving the intensity normalization of the different MEMRI images leads to a better-averaged target on which the images are spatially registered. After automatic fast brain segmentation and optimization of the normalization process, this algorithm revealed the presence of Mn up to the posterior entorhinal cortex in a tract-tracing experiment on rat olfactory pathways. Quantitative comparison of registration algorithms showed that a rigid model with anisotropic scaling is the best deformation model for intersubject registration of three-dimensional MEMRI images. Furthermore, intensity normalization errors may occur if the ROI chosen for intensity normalization intersects regions where Mn concentration differs between experimental groups. Our study suggests that cross-comparing Mn-injected animals against a Mn-free group may provide a control to avoid bias introduced by intensity normalization quality. It is essential to optimize spatial and intensity normalization as the detectability of local between-group variations in Mn concentration is directly tied to normalization quality.     

Enhanced calculation of necessary QoS for user satisfaction with a QoS mapping matrix

The final goal of quality of service(QoS) guarantees is to assure high quality of experience(QoE) for users.We cannot control QoE,but it is feasible to use QoS control schemes at lower levels to keep QoE high.We need to know the necessary QoS parameters values which need the minimum cost but could satisfy required QoE.An enhanced method is proposed to get the necessary QoS parameters which cost minimum but could satisfy required QoE well.It abstracts the problem of obtain necessary QoS parameters to be how to get the solution of linear regression equations considering cost coefficient.The method establishes equations utilizing principal component analysis and multiple regression analysis based on normalized data.This paper defines the cost of necessary QoS and introduces the calculation of minimum cost necessary QoS parameter by inverse or generalized inverse matrix operations.The numerical example proves the normalization to be effective and the calculated values are feasible.     

新型四象限设计及其光斑参数测量方法

针对自由空间光通信中对信标光进行快速、准确定位的要求,基于一种新型四象限探测器设计,提出了采用归一化函数方法获得光斑参数。首先,根据电流与相应光斑面积关系之比,可以得出光斑半径;其次,利用归一化函数的方法获得光斑中心偏移量的估计量;再次,采用查表法简化了函数的运算复杂度;最后,利用误差分析方法得出光斑中心偏移量的估计误差。理论分析和仿真表明,该方法能够精确地估计出光斑的半径和位置,光斑半径估计误差在±0.01%以内,光斑位置的估计误差在±0.005%以内。算法计算复杂度低,测量跟踪速度快,定位准确,可以广泛应用于自由空间光通信。     

单位阶跃响应的时域求解方法

我们国多数教材中重点讨论系统的单位冲激响应时域求解方法,然后利用阶跃响应与冲激响应的微积分关系求解系统阶跃响应,关于直接求解单位阶跃响应的时域方法总结较少。本文分别从冲激响应与阶跃响应关系、微分方程求解以及时域规范化方法的角度出发,归纳了连续时间系统单位阶跃响应求解方法,并以实例说明其正确性。     

SVD‐based method for intensity normalization,background correction and solvent subtraction in Raman spectroscopy exploiting the properties of water stretching vibrations

A semiautomated method combining intensity normalization with effective elimination of the solvent signal and non‐Raman background is presented for Raman spectra of biochemical and biological analytes in aqueous solutions. The method is particularly suitable for rapid and effortless preprocessing of extensive datasets taken as a function of gradually varied physicochemical parameters, e.g. analyte and/or ligand concentration, temperature, pH, pressure, ionic strength, time, etc. For intensity normalization, the strong Raman OH stretching band of water in the range of 2700–3900 cm⁻¹ recorded together with the analyte spectrum in the fingerprint region below 1800 cm⁻¹ is employed as internal intensity standard. Concomitant dependences of the solvent Raman spectra are taken into account and, in some cases, turned into advantage. Once the Raman spectra of the solvent are acquired for a particular range of the parameter varied, solvent contribution can be subtracted correctly from any analyte spectrum taken within this range. The procedure presented can be efficiently applied only for the analytes having their own Raman signal in the range of OH stretching vibrations much weaker than that of the solvent. However, this is the case for a great number of biochemical and biological samples. Accuracy, reliability and robustness of the method were tested under the conditions of spontaneous Raman, resonance Raman and surface‐enhanced Raman scattering. Serviceability of the method is demonstrated by several real‐world examples. Copyright © 2011 John Wiley & Sons, Ltd.