Quantitative pharmacophore models with inductive logic programming

Three-dimensional models, or pharmacophores, describing Euclidean constraints on the location on small molecules of functional groups (like hydrophobic groups, hydrogen acceptors and donors, etc.), are often used in drug design to describe the medicinal activity of potential drugs (or ‘ligands’). This medicinal activity is produced by interaction of the functional groups on the ligand with a binding site on a target protein. In identifying structure-activity relations of this kind there are three principal issues: (1) It is often difficult to “align” the ligands in order to identify common structural properties that may be responsible for activity; (2) Ligands in solution can adopt different shapes (or `conformations’) arising from torsional rotations about bonds. The 3-D molecular substructure is typically sought on one or more low-energy conformers; and (3) Pharmacophore models must, ideally, predict medicinal activity on some quantitative scale. It has been shown that the logical representation adopted by Inductive Logic Programming (ILP) naturally resolves many of the difficulties associated with the alignment and multi-conformation issues. However, the predictions of models constructed by ILP have hitherto only been nominal, predicting medicinal activity to be present or absent. In this paper, we investigate the construction of two kinds of quantitative pharmacophoric models with ILP: (a) Models that predict the probability that a ligand is “active”; and (b) Models that predict the actual medicinal activity of a ligand. Quantitative predictions are obtained by the utilising the following statistical procedures as background knowledge: logistic regression and naive Bayes, for probability prediction; linear and kernel regression, for activity prediction. The multi-conformation issue and, more generally, the relational representation used by ILP results in some special difficulties in the use of any statistical procedure. We present the principal issues and some solutions. Specifically, using data on the inhibition of the protease Thermolysin, we demonstrate that it is possible for an ILP program to construct good quantitative structure-activity models. We also comment on the relationship of this work to other recent developments in statistical relational learning. Editors: Tamás Horváth and Akihiro Yamamoto     

Accurate estimation of capacities and cross-traffic of all links in a path using ICMP timestamps

The estimation of the link capacity and its available bandwidth in an end-to-end path is crucial for network management, admission control and flow control for adaptive applications. This paper introduces an estimation mechanism able to accurately estimate the available bandwidth of all links in an end-to-end path, through its capacity and cross-traffic estimation. The estimation procedures resort to the dispersions of packet pairs and trains using the concepts of ICMP Timestamp and Traceroute that, efficiently used together, enable the measurement of the dispersions in all links in the path. These mechanisms were evaluated through simulation experiments, where we analyzed the influence of the several network parameters on each estimation mechanism. The results show that these estimation methods are able to accurately estimate both the capacity and the cross-traffic of all links in a path with moderate length and with low overhead.     

变换域数字水印处理技术

数字水印是信息安全领域的一项新技术,给出了相对明确的定义。着重分析了变换域数字水印系统的特征及常见攻击,给出了一些相应的对策。最后指出变换域水印的重要问题,即频率的选择问题。     

天然气空气绝热转化制合成气催化剂研究

制备了天然气空气绝热转化催化剂,采用固定床反应器进行稳定性评价试验,对反应前后的催化剂进行了分析表征。结果说明,天然气和空气绝热转化反应放热形成的高温对催化剂有烧结作用,使催化剂晶体结构发生了变化,起活性作用的金属镍和氧化铝载体转化为镍铝尖晶石结构的物质。进一步的试验表明,在1050～1300℃的温度可以把催化剂的晶体结构改变。     

Windows2000环境下实时控制系统的软件实现

文章介绍了在windows2000环境下通过编写WDM（Windows Driver Model）设备驱动程序实现实时数据采集和控制的一种方法。采用研华数据采集卡PCL818L产生中断信号．通过编写WDM驱动程序实现了在windows2000环境下转台的位置控制。并在实验中调试通过。实验结果表明：在采样频率为1KHz的情况下。控制系统很好实现了输出对输入的跟踪，证明了采用方法的正确性。该方法解决了windows2000环境下的实时性问题，为在windows环境下实时控制系统的实现提供了有益的尝试。     

一种新颖的MEMS光开关测量平台的设计与实现

随着光电器件的广泛应用，微机械光开关成为核心光交换器件的主流。在研发过程中，其器件检测手段成为人们所关注的话题。本文介绍了一种新颖的测量平台，通过高幅值利用单片机控制脉冲频率的方法来选择器件。与当前同类方法相比，具有精度高、可靠性强、成本低、易操作等特点，具有广阔的使用前景。     

活化疏松剂用于过磷酸钙生产的性能研究

介绍了在过磷酸钙中添加活化疏松剂的试验情况及运用效果。试验结果表明 :添加活化疏松剂后鲜肥转化率提高 4.0 % ,产品物性得到改善 ,结块倾向明显降低。     

基于Linux的以太网数据包捕获方法

网络数据的捕获是入侵检测系统的基础,本文在分析了以太网工作模式的基础上,实现了基于Linux操作系统上的以太网数据包捕获,与传统的套接字方法进行比较,说明该方法具有高效率和良好的兼容性。     

纳米级BaAl_2O_4微粉的制备和性质

分别用溶胶 -凝胶法、低温固相反应法 ,制得了纳米级BaAl2 O4微粉 ,用电镜观察了其形貌和粒径的大小 ,用X-射线衍射仪进行了物相分析 ,测定了其纯度与晶型 ,讨论了制备方法与粒度大小的相互影响     

基于规则的光学邻近矫正中规则的相关处理

讨论了如何选择适当的规则,如何建立简洁实用的规则库,如何应用规则库.提出了四种主要的光学邻近矫正规则,在实验结果中列举了规则库中的部分数据.利用规则矫正后的版图光刻得到的硅片图形有了明显的改善.规则库的自动建立部分 (OPCL)是基于规则的光学邻近矫正系统的重要组成部分.