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1.
2.
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
3.
Richard Ross 《Information Systems Management》1994,11(3):41-50
Management of distributed environments requires corporate IS managers to shift from being operators of a central utility to facilitators who can recognize the synergy among loosely related groups of users. Success depends on the development of new ways of visualizing and measuring the service delivery process. 相似文献
4.
It is essential in the simulation of power electronics applications to model magnetic components accurately. In addition to modeling the nonlinear hysteresis behavior, eddy currents and winding losses must be included to provide a realistic model. In practice the losses in magnetic components give rise to significant temperature increases which can lead to major changes in the component behavior. In this paper a model of magnetic components is presented which integrates a nonlinear model of hysteresis, electro-magnetic windings and thermal behavior in a single model for use in circuit simulation of power electronics systems. Measurements and simulations are presented which demonstrate the accuracy of the approach for the electrical, magnetic and thermal domains across a variety of operating conditions, including static thermal conditions and dynamic self heating 相似文献
5.
Steven S. Ross 《网络电信》2008,(8):13-13
Perhaps the most powerful claim that advocates of fiber can make,on top of the massive bandwidthfiber makes possible today, is that fiber is future-proof. That is, the fiber that is laid today can be upgraded so that the same strands of glass can carry massively more bandwidth in the future. 相似文献
6.
7.
KW Scheller J G?rres JG Ross M Wiescher R Harkewicz DJ Morrissey BM Sherrill M Steiner NA Orr JA Winger 《Canadian Metallurgical Quarterly》1994,49(1):46-50
The shortage of suitable liver donors for children has motivated the use of ABO-incompatible (ABO-I) grafts for transplantation in urgent situations. However, survival after ABO-I liver grafts has been reported at about 30% as compared with 80% in cases of ABO-identical or -compatible liver grafts. This difference has been attributed to antibody-mediated, hyperacute or chronic liver rejection, due to preformed ABO antibodies (alloantibodies). In this study, we report our results with ABO-I livers in children without alloantibodies at the time of transplantation. From January 1988 to June 1993, 143 OLT were performed in 122 children. Eight children received 8 ABO-I liver grafts. Of these, 7 patients were included in the study. All 7 were alloantibody free before OLT. Five children were spontaneously alloantibody free, while in 2 children, the plasma alloantibodies were eliminated before and after transplantation using intravenous infusion of specific blood group antigens of the donor blood group (soluble antigens). Immunosuppression consisted of a triple-drug treatment combining CsA, AZA, and steroids. The follow-up period was between 10 and 48 months. One child died from a surgical complication. Six children survived, but 1 died 10 months later from intestinal obstruction. There were no graft losses and no episodes of hyperacute or chronic rejection. The graft and patient survival rate was 71%. There was a 28% incidence of rejection, but all were mild (requiring steroid boluses only). Our results suggest that the absence of ABO alloantibodies at the time of and after transplantation can protect ABO-I liver grafts against antibody-mediated rejection, whether hyperacute or chronic, and that soluble antigens are effective in eliminating alloantibodies in children. 相似文献
8.
Non-contact handling in microassembly: Acoustical levitation 总被引:1,自引:0,他引:1
Microassembly is currently of the utmost importance in industry. Nevertheless, the classical assembly processes are no longer usable for very small components, typically ranging from 10 m to 10 mm, since usually neglected surface forces disturb the handling task by inducing adhesion between the component and the gripper. A promising alternative to tackle surface forces consists in levitating the handled component. The various advantages of this contactless handling method are reviewed here and justify the choice of this approach. Consequently, the numerous physical principles suitable for contactless handling are briefly described together with their limitations. The evaluation shows that acoustic levitation is best fitted in the case of microassembly. A classification of literature applications is presented hereafter with special focus on acoustic levitation. Finally, the most common models of acoustical levitation are inspected in a general way. The described models come within the scope of non-linear acoustics. 相似文献
9.
Analysis of electrocardiograms during atrial fibrillation 总被引:1,自引:0,他引:1
Vincent Jacquemet Adriaan van Oosterom Jean-Marc Vesin Lukas Kappenberger 《IEEE engineering in medicine and biology magazine》2006,25(6):79-88
The research discussed in this article is motivated by the search for an optimal classification of the different types of atrial fibrillation (AF) on the basis of recorded atrial signals. This would facilitate the selection of an optimal therapy. This article focuses on the biophysical models of the genesis of ECG waveforms during AF. The model of the electric activity of the atria was found to have sufficient realism to be used to describe the electric sources during AF. The inclusion of the volume conduction model resulted in electrocardiographic signals that are in all aspects similar to those observed clinically. The model is currently applied to solve various problems related to optimal signal preprocessing and extraction of features in AF signals for the classification of AF abnormalities. The biophysical model of the atrial activity is an essential element in this research, since it is capable of describing the electric source specifications derived from different hypotheses relating to the etiology of AF 相似文献
10.