Comparative molecular field analysis of chromatographic hydrophobicity indices for some coumarin analogs

The chromatographic hydrophobicity index (CHI) is an HPLC‐based parameter that provides reliable guidance in optimization of pharmacological efficiency and adsorption, distribution, metabolism and exertion (ADME) profile of drug candidates. In the present work, classical and three‐dimensional quantitative structure–property relationship (QSPR) models were developed for prediction of CHI values of some 4‐hydroxycoumarin analogs on immobilized artificial membrane column. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) as 3D–QSPR methods were performed to gain insight into the key structural factors affecting on the chromatographic hydrophobicity of interested chemicals. The calculated parameters of Q ², R ² and standard error were 0.545, 0.996 and 0.773 for CoMFA model and 0.815, 0.986 and 1.44 for CoMSIA model, respectively. The contour maps for steric fields of the CoMFA model illustrate that the hydrophobicity of chemicals will be higher when the positions of R6, R7 and R8 in the 4‐hydroxycuomarin ring are substituted by alkyl groups. Moreover, by the analysis of the plots of electrostatic fields, it was concluded that the CHI value greatly increases if one hydrogen on coumarin ring is substituted by the F, Cl, Br, OH or OCH₃ group.     

一种基于本体的语义检索设计与实现

基于语义检索的目的,结合成语典故本体的构建,设计了一个基于成语典故本体的语义检索模型,阐述了检索模型中用户界面模块、数据存储模块、查询分析模块和检索分析模块的功能;分析了系统中的本体构建技术、分词技术及检索技术,设计并实现了词语相似度及概念相似度算法;通过语义检索系统的实验,得到较高的查全率和查准率.     

基于组合双向拍卖的物联网搜索任务分配机制

如何合理地分配搜索任务,进而激励用户加入到搜索中是物联网搜索亟需解决的关键问题。针对物联网中数据实效性强的特点,结合物联网搜索中用户的高异构性和动态性,提出一种基于组合双向拍卖的搜索任务分配模型,从市场供求关系的角度描述了搜索发起者、搜索参与者和搜索引擎之间的关系。首先引入了竞价价值的概念,提出了一种基于贪心策略的启发式算法确定竞拍成功的用户集合,然后提出一种基于临界价格的定价算法,确保用户的竞价反映了其真实估价。理论分析及实验结果证明所提任务分配机制在保证激励相容性、合理性的基础上,有效提高了物联网搜索引擎的效率。     

融合矢量量化与LBP的图像检索算法

基于内容的图像检索算法一直是图像领域研究的热门课题,因此提出一种新的融合矢量量化与LBP的图像检索算法。首先,将彩色图像转化到HSI颜色空间,进行矢量量化编码,统计图像码字出现的频数,形成颜色直方图,完成颜色特征的提取;然后,再将彩色图像转化成灰度图像,利用局部二进制模式(LBP)算法提取纹理特征;最后,相似度计算采用颜色特征和纹理特征相似度加权平均,并且改变颜色特征和纹理特征的权值,多次实验,得到使查准率最高的权值。实验结果表明,算法能有效地提升图像检索性能。     

基于相似理论和贝叶斯理论的航材失效率确定

为提高舰载航空装备航材备件保障能力,结合某舰载航空装备供应保障需求,基于相似理论和贝叶斯理论进行航材备件失效率研究。基于相似理论初步确定航材备件的初始失效率,在实际使用数据的基础上,运用贝叶斯理论对初始失效率修正得到后验失效率,最后结合实例进行了理论应用分析。     

复杂电磁环境信号分形特性验证

为了证明复杂电磁环境信号是否具有分形特征,根据分形的基本性质,采用基于数学形态学的分形维数估计方法,验证了电磁环境信号的标度不变性;通过分析长程相关性与自相似性的关系,推导Hurst指数验证分形自相似性的方法,验证电磁环境信号的自相似性;通过分析电磁环境信号局部分形特征,验证了其多重分形特性。理论分析和仿真计算结果表明,复杂电磁环境信号具有分形特征,为利用分形理论研究复杂电磁环境奠定了基础。     

基于压缩传感和加权主色的镜头边界检测算法

针对现有算法存在计算量大、对摄像机和物体运动 敏感等缺点,提出一种基于压缩传感(CS)和加权主色(WMC)的镜头边界检测(SBD)算法(CSWMC )。首先通过直方图特征得到粗略的镜头 边界集合;然后利用CS将该集合中的帧及其前后帧的高维特征投影到低维空间,采用调节余 弦相似度得到基 于夹角的第一判定指标;继而定义一种新的图像主色权值和基于该权值的类Bhattacharyya 相似度,得到基于颜色 相似度的第二判定指标;以两种判定指标的乘积作为最终判定指标,并设计一种朴素但有效 的策略进行SBD。 实验结果表明,与常用方法相比,所提算法具有更高的查全率和精确率,能够更加有效进行 SBD。     

Integrated Access to Genomic and Other Bioinformation: An Essential Ingredient of the Drug Discovery Process

Abstract

Due to the high rate of data production and the need of researchers to have rapid access to new data, public databases have become the major medium through which genome mapping and sequencing data as well as macromolecular structural data are published. There are now more than 250 databases of biomolecular, structural, genetic, or phenotypic data, many of which are doubling in size annually. These databases, many of which were created and are maintained by experimentalists for their own research use, provide valuable collections of organized, validated data. However, the very number and diversity of databases now make efficient data resource discovery as important as effective data resource use. Existing autonomous biological databases contain related data which are more valuable when interconnected than when isolated. Political and scientific realities dictate that these databases will be built by different teams, in different locations, for different purposes, and using different data models and supporting DBMSs. As a consequence, connecting the related data they contain is not straightforward. Experience with existing biological databases indicates that it is possible to form useful queries across these databases, but that doing so usually requires expertise in the semantic structure of each source database. Advancing to the next level of integration among biological information resources poses significant technical and sociological challenges.     

Avoiding problems with hydrogen misplacement in reporting crystal structures

Intermolecular hydrogen bonding is an integral part of many crystal structures. Hydrogen bonding sometimes results in one‐, two‐ or three‐dimensional supramolecular assemblies, a common feature of which is positional disorder of H atoms related to space‐group symmetry. Yet some reported structures fail to include all possible donor–acceptor close contacts, or to seek H‐atom electron densities associated with apparent D—H...A trios, while some H‐atom positions violate principles of chemistry or crystal physics. Modern diffraction equipment and sophisticated computing systems provide high‐quality data; thus, failure to characterize and report fully an accurate, complete and physically correct hydrogen‐bonding model should not be acceptable. We illustrate the relevant issues with three published examples in the hope of slowing the proliferation of these problems, with the scientifically desirable goal of improving the accuracy of crystallographic models while also providing improved search keys for information retrieval.     

Survey study and experimental investigation on the local behavior of pedestrian groups

Current research on pedestrian dynamics mainly focuses on the interactions among isolated individuals, the impact of the presence of groups is not fully considered. In recent 5 years, researchers have started to investigate pedestrian group movement. The aim of this work is to explore the local behavior of pedestrian groups by questionnaires and field observation. Survey study focused on pedestrians' psychology when walking in groups, which included five parts: group size, interpersonal distance, spatial relationship among group members, speed adjustment of group members, information transmission, and acid action among group members. Meantime a field observation was carried out to study group movement characteristics, which contained speed, step frequency, offset angle and interpersonal distance. The survey results show that group members have a closer interpersonal distance, faster information transmission and plenty of acid action. Conversely, group walking has a negative influence on pedestrian's speed, step frequency by comparing with the way isolated pedestrian walks. In addition, it is found that for a certain group, the group members are able to keep movement consistent. Also there exists obvious movement diversity among different group types (male dyads, female dyads, couple groups, and ordinary‐friend groups) because of different gender and social relationship. Ultimately the results will be more promising for helping to model the movement of pedestrian groups. © 2014 Wiley Periodicals, Inc. Complexity 20: 87–97, 2015