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81.
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 相似文献
82.
Many organisations use decision models in their processes such as tables or trees to provide decision support to their operational
divisions. For example, in fault management, customer contact centre operators usually use a decision model in the form of
prescribed interviews. Based on the answers given by customers, the operator navigates through the decision model to reach
an assessment of the problem. In order to achieve customer satisfaction and operational excellence, it is very important to
constantly monitor the performance of a decision model not only on an overall level, but also on the level of individual decisions.
In this paper we present a configurable business process analytics tool, known as the intelligent Universal Service Management
System, that constantly monitors decision data and is capable of optimising the decisions based on high-level business objectives.
We explain the various features of the software and show how it can be used to optimise decision processes. We also show how
we can easily provide a customised version to monitor the performance of provision processes. 相似文献
83.
Interest in real-time model-based control is increasing as more and more facilities are being asked to meet stricter effluent requirements while at the same time minimizing costs. It has been identified that biological process models and automated process control technologies are being used at wastewater treatments plants throughout the world and that great potential for optimising biotreatment may exist with the integration of these two technology areas. According to our experience, wastewater treatment plants are indeed looking for ways to successfully integrate their modelling knowledge into their process control structure; however, there are practical aspects of this integration that must be addressed if the benefits of this integration are to be realised. This paper discusses the practical aspects of monitoring, filtering and analysing real sensor data with an aim to produce a reliable real-time data stream that might be used within a model-based control structure. Several real case study examples are briefly discussed in this paper. 相似文献
84.
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 相似文献
85.
Evaluation and optimization of package processing and design through solder joint profile prediction 总被引:1,自引:0,他引:1
Solder joints are generated using a variety of methods to provide both mechanical and electrical connection for applications such as flip-chip, wafer level packaging, fine pitch, ball-grid array, and chip scale packages. Solder joint shape prediction has been incorporated as a key tool to aid in process development, wafer level and package level design and development, assembly, and reliability enhancement. This work demonstrates the application of an analytical model and the Surface Evolver software in analyzing a variety of solder processing methods and package types. Bump and joint shape prediction was conducted for the design of wafer level bumping, flip-chip assembly, and wafer level packaging. The results from the prediction methodologies are validated with experimentally measured geometries at each level of design. 相似文献
86.
Continuing the process of improvements made to TCP through the addition of new algorithms in Tahoe and Reno, TCP SACK aims to provide robustness to TCP in the presence of multiple losses from the same window. In this paper we present analytic models to estimate the latency and steady-state throughput of TCP Tahoe, Reno, and SACK and validate our models using both simulations and TCP traces collected from the Internet. In addition to being the first models for the latency of finite Tahoe and SACK flows, our model for the latency of TCP Reno gives a more accurate estimation of the transfer times than existing models. The improved accuracy is partly due to a more accurate modeling of the timeouts, evolution of cwnd during slow start and the delayed ACK timer. Our models also show that, under the losses introduced by the droptail queues which dominate most routers in the Internet, current implementations of SACK can fail to provide adequate protection against timeouts and a loss of roughly more than half the packets in a round will lead to timeouts. We also show that with independent losses SACK performs better than Tahoe and Reno and, as losses become correlated, Tahoe can outperform both Reno and SACK. 相似文献
87.
Ultrawideband (UWB) transmissions induce pronounced frequency-selective fading effects in their multipath propagation. Multipath diversity gains can be collected to enhance performance, provided that the underlying channel can be estimated at the receiver. To this end, we develop a novel pilot waveform assisted modulation (PWAM) scheme that is tailored for UWB communications. We select our PWAM parameters by jointly optimizing channel estimation performance and information rate. The resulting transmitter design maximizes the average capacity, which is shown to be equivalent to minimizing the mean-square channel estimation error, and thereby achieves the Crame/spl acute/r-Rao lower bound. Application of PWAM to practical UWB systems is promising because it entails simple integrate-and-dump operations at the frame rate. Equally important, it offers a flexible UWB channel estimator, capable of striking desirable rate-performance tradeoffs depending on the channel coherence time. 相似文献
88.
Shi-Jin Ding Hang Hu Lim H.F. Kim S.J. Yu X.F. Chunxiang Zhu Li M.F. Byung Jin Cho Chan D.S.H. Rustagi S.C. Yu M.B. Chin A. Dim-Lee Kwong 《Electron Device Letters, IEEE》2003,24(12):730-732
For the first time, we successfully fabricated and demonstrated high performance metal-insulator-metal (MIM) capacitors with HfO/sub 2/-Al/sub 2/O/sub 3/ laminate dielectric using atomic layer deposition (ALD) technique. Our data indicates that the laminate MIM capacitor can provide high capacitance density of 12.8 fF//spl mu/m/sup 2/ from 10 kHz up to 20 GHz, very low leakage current of 3.2 /spl times/ 10/sup -8/ A/cm/sup 2/ at 3.3 V, small linear voltage coefficient of capacitance of 240 ppm/V together with quadratic one of 1830 ppm/V/sup 2/, temperature coefficient of capacitance of 182 ppm//spl deg/C, and high breakdown field of /spl sim/6 MV/cm as well as promising reliability. As a result, the HfO/sub 2/-Al/sub 2/O/sub 3/ laminate is a very promising candidate for next generation MIM capacitor for radio frequency and mixed signal integrated circuit applications. 相似文献
89.
Hambleton P.J. Ng B.K. Plimmer S.A. David J.P.R. Rees G.J. 《Electron Devices, IEEE Transactions on》2003,50(2):347-351
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. 相似文献
90.
Mobile devices are vulnerable to theft and loss due to their small size and the characteristics of their common usage environment. Since they allow users to work while away from their desk, they are most useful in public locations and while traveling. Unfortunately, this is also where they are most at risk. Existing schemes for securing data either do not protect the device after it is stolen or require bothersome reauthentication. Transient Authentication lifts the burden of authentication from the user by use of a wearable token that constantly attests to the user's presence. When the user departs, the token and device lose contact and the device secures itself. We show how to leverage this authentication framework to secure all the memory and storage locations on a device into which secrets may creep. Our evaluation shows this is done without inconveniencing the user, while imposing a minimal performance overhead 相似文献