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1.
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
2.
3.
This paper presents a general framework for combined source-channel coding within the context of subband coding. The unequal importance of subbands in reconstruction of the source is exploited by an appropriate allocation of source and channel coding rates for the coding and transmission of subbands over a noisy channel. For each subband, the source coding rate as well as the level of protection (quantified by the channel coding rate) are jointly chosen to minimize the total end-to-end mean-squared distortion suffered by the source. This allocation of source and channel coding rates is posed as a constrained optimization problem, and solved using a generalized bit allocation algorithm. The optimal choice of source and channel coding rates depends on the state of the physical channel. These results are extended to transmission over fading channels using a finite state model, where every state corresponds to an additive white Gaussian noise (AWGN) channel. A coding strategy is also developed that minimizes the average distortion when the channel state is unavailable at the transmitter. Experimental results are provided that demonstrate application of these combined source-channel coding strategies on video sequences 相似文献
4.
The mechanism of formation of carbonaceous deposits from hydrocracked Athabaca bitumen is shown to result in both isotropic and anisotropic solids. The formation of mesophase spheres present as a separate liquid phase has been observed in the laboratory High severity results in the formation of an increased amount of anisotropic solid which is observed in both laboratory and commercial samples. The formation of these deposits in the downstream separators of a commercial plant has occurred and is a hindrance to reliable operation. A strategy to reduce the formation of these deposits in a commercial plant was evaluated in a series of laboratory experiments. The use of process-derived gas oils can be used as quench oil to lower the temperature of the commercial separators. There was no increase in the rate of toluene insoluble formation as a result of the use of quench oils, which allowed the full advantage of the temperature decrease to be achieved. A qualitative comparison of the build-up of deposits in the commercial separators is provided from separator vessel monitoring. 相似文献
5.
The 3DP (3-Dimensional Processor), a parallel-computing architecture that targets problems that have a 3-D numerical structure and require numerous calculations on 3-D vectors, is described. The 3DP architecture differs from traditional scalar architectures in that it operates directly on vectors. It differs from general parallel architectures in that it can solve problems that predict the behavior of highly coupled systems, and it differs from vector architectures in that it runs efficiently on length-3 vectors. Object-oriented programming on the 3DP and programming the 3DP in C++ are discussed. 3DP performance is reviewed, and the current implementation of the 3DP architecture, as an attached processor that plugs directly into Sun host VMEbus, is described 相似文献
6.
7.
Local stress and strain variations in the deformation zone can be ascertained by measuring hardness. Hardness is correlated
with strain and stress. The expressions discussed later are useful in determining the local variations in stress and strain
from hardness measurement. It is a simple method compared to visioplasticity. One can estimate the forces required for a forming
process. It helps in the choice of equipment, design of tooling and selection of lubricant for the particular process. 相似文献
8.
Ti–TiN and TiN–CrN nanomultilayers were thermally stable retaining uniform and sharp layer interfaces up to 24 h at 773 K, without any oxidation or phase transformation accompanying each individual layer. Decreasing the multilayer spacing resulted in an increase in the hardness in both cases. The coating hardness was found to be independent of the substrate type, when applied on HS718, Ti64 and HCHCr substrates. In scratch testing, the multilayers displayed a better resistance to the onset of failure, as compared to the monolayer TiN. The substrate plasticity played an important role in determining the coating failure mode. Self-mated wear tests revealed the CrN–TiN system to exhibit the best wear behaviour, both at room temperature and at 773 K. The Ti–TiN coatings are more accommodative with all three substrates, as compared to TiN–CrN and TiN. 相似文献
9.
We formulate and analyze a model of voice and data burst traffic for cellular digital packet data (CDPD). To develop a tractible model, we make some reasonable simplifying assumptions to model the voice traffic and one of the logical CDPD channels as an M/M/1 queue in a random environment. Rather than explicitly solve the resulting matrix quadratic equation, we develop an asymptotic analysis that gives us simple approximate formulas (with error bounds) for many performance measures of interest. In particular, one metric that we highlight comes from using our approximate mean data burst delay formula to characterize the performance of a set of interacting logical CDPD channels. We do so by describing it in terms of an equivalent number of independent, dedicated CDPD channels, We can use this metric to suggest what the optimal number of logical CDPD channels for a given system should be 相似文献
10.
Auciello O. Pacheco S. Sumant A.V. Gudeman C. Sampath S. Datta A. Carpick R.W. Adiga V.P. Zurcher P. Zhenqiang Ma Hao-Chih Yuan Carlisle J.A. Kabius B. Hiller J. Srinivasan S. 《Microwave Magazine, IEEE》2007,8(6):61-75
Next-generation military and civilian communication systems will require technologies capable of handling data/ audio, and video simultaneously while supporting multiple RF systems operating in several different frequency bands from the MHz to the GHz range [1]. RF microelectromechani-cal/nanoelectromechanical (MEMS/NEMS) devices, such as resonators and switches, are attractive to industry as they offer a means by which performance can be greatly improved for wireless applications while at the same time potentially reducing overall size and weight as well as manufacturing costs. 相似文献