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。     

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。     

卫星通信技术的新进展

本文对国内外卫星通信的最新发展作了详尽论述;并综合概括了未来卫星通信技术的发展趋势;最后,对卫星通信市场进行了预测。     

低轨小型卫星的发展和应用

本文介绍低轨小卫星的发展和应用前景。低轨小卫星,体积和重量小,轨道低,功能单一,智能化,制造和发射都很容易,投资费用低,受到用户的普遍欢迎,有广阔的发展和应用前景。 小卫星在近几年发展迅速,应用广泛,已经受到世界各国的重视。在许多方面,已经应用小卫星和计划中应用小卫星的例子很多,本文只作简要介绍,目的在于引起人们的重视,发展我国的小卫星事业。     

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     

预处理工艺对硬质合金与金刚石膜间粘结力的影响

在两种经不同预处理的硬质合金YG8基底上，采用微波等离子体化学气相沉积法，在微波功率2kW，压强4.0kPa和6.5kPa，CH4和H2流量分别为1.6cm/s和100.0cm/s的条件下生长金刚石薄膜。利用X射线衍射检测了金刚石薄膜是否存在，用拉曼光谱分析了薄膜的质量，用金相显微镜观察了薄膜的洛氏硬度压痕，标定并比较了不同预处理工艺膜与基底的结合力。实验结果表明，不同的预处理方法对于粘结力的影响不大，最主要的因素是钴含量的多少。     

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.