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     

Vehicle detection by means of stereo vision-based obstacles features extraction and monocular pattern analysis.

This paper presents a stereo vision system for the detection and distance computation of a preceding vehicle. It is divided in two major steps. Initially, a stereo vision-based algorithm is used to extract relevant three-dimensional (3-D) features in the scene, these features are investigated further in order to select the ones that belong to vertical objects only and not to the road or background. These 3-D vertical features are then used as a starting point for preceding vehicle detection; by using a symmetry operator, a match against a simplified model of a rear vehicle's shape is performed using a monocular vision-based approach that allows the identification of a preceding vehicle. In addition, using the 3-D information previously extracted, an accurate distance computation is performed.     

Parameter Uncertainty and Policy Intensity: Some Extensions and Suggestions for Further Work

The effects of parameter uncertainty on optimal policy have been a matter of interest for academics, and even for some policymakers, for a long time. Two lines of literature have developed analytical results on this matter. The first line uses static models and the second dynamic models. In this dynamic line most of the results are confined to models with a single state and a single control variable. In this paper we want to encourage the analysis of more general dynamic cases. To do so, the results in the dynamic line are extended from one-state and one-control finite horizon models to models with a pair of control variables. We then discuss some of the hurdles which must be surmounted for the results to be made more general and suggests some lines for further research. JEL classification: C61; E61     

Velocity selective filters recursively implemented in the spatiotemporal domain.

Energy-based methods for motion estimation in image sequences process the input data either in the spatiotemporal or in the frequency domain. In both cases, the algorithms already described in the literature often require a huge number of elementary operations. In this paper, we describe a class of velocity selective filters which yield an accurate detection of the edges moving in the sequence. We first present a filtering scheme based on a convolution operation computed on a finite size neighborhood and describe its properties in the spatiotemporal and frequency domains. Then, we show that filters with similar properties can be implemented recursively, i.e., as convolutions computed on infinite-size neighborhoods. As an example, we finally show the filters' responses in the case of two superimposed translational motions.     

Josef Maria Bro?ek (1913-2004).

Presents an obituary and information about the life and accomplishments of Josef Maria Bro?ek. Born August 14, 1913, in the ancient town of Melnik, in central Bohemia, today the Czech Republic, Josef spent his childhood in Poland (Warsaw, 1913- 1915) and in Siberia (1915-1920). His education in Czechoslovakia culminated with a thesis on "Memory, Its Measurement and Structure" and a PhD awarded in June 1937. In the history of psychology, his lifetime project bore the title "Historiography of Psychology Around the World," and it covered about 20 geographical areas. Extensive attention was devoted to institutional and organizational developments as journals, academic settings, archives, museums, research groups, conferences, and institutes. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

The effects of nonlocal impact ionization on the speed of avalanche photodiodes

The nonlocal enhancement in the velocities of charge carriers to ionization is shown to outweigh the opposing effects of dead space, increasing the avalanche speed of short avalanche photodiodes (APDs) over the predictions of a conventional local model which ignores both of these effects. The trends in the measured gain-bandwidth product of two short InAlAs APDs reported in the literature support this result. Relatively large speed benefits are predicted to result from further small reductions in the lengths of short multiplication regions.     

塔里木油田水碳酸盐平衡系数与有机酸的意义

根据统计学规律,对塔里木盆地油田水进行了研究,阐明了该盆地油田水的碳酸盐平衡系数(简称为R_C)与有机酸的基本特征。从油田水的无机组分与有机组分的统计分析中发现了油田水的碳酸盐平衡系数与有机酸存在明显的负相关性,进一步论证了碳酸盐平衡系数和有机酸与油气聚集及油气性质的关系。碳酸盐平衡系数越低及低碳有机酸的含量越高,它们与油藏,尤其是与 轻质油或气藏的关系越密切。从两者的关系中初步了解到有机酸的溶蚀作用对油气藏中储层次生孔隙的形成应有较重要的影响。     

温州市龙湾段标准堤工程软土地基变形原位观测

温州市龙湾段标准堤地基土中普遍存在一层海积淤泥,其强度低,压缩性高,承载力低,不能满足标准堤填筑及水闸运行的要求。采用预压法进行地基处理,取得的地基沉降、水平位移、孔隙水压力等现场观测资料,总结分析了该段海积淤泥地基的变形规律和特点。并提供了有关的原型观测数据,其沉降曲线规律性较好。     

Collection Conduits Including Subsurface Drains

Numerous types of pipes and channels with spatially increasing flows in environmental engineering applications are identified by type and function and referred to as collection conduits. An overview of methods for designing and analyzing collection conduits is provided. Full conduits with nonuniform and uniform inflow are first considered. Dimensional analysis is then employed to demonstrate the relationship between variables for open channels; that leads to the identification of possibilities for generalized numerical solutions. Prior collection conduit applications are discussed within the framework of the dimensional analysis (which also pertains to some constant-flow applications). A previously unpublished generalized numerical solution for rectangular collection conduits is presented. Subsurface drains are addressed with particular emphasis, including the use of numerical methods to develop a new generalized chart and relation to other design methods. Among the important conclusions for subsurface drains is that the somewhat common practice of using Manning’s equation alone for such problems is not generally adequate. Examples and practical design suggestions are included, and the use of computer-based numerical methods is discussed more generally.