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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.
Abstract: This paper describes a shell for cooperating expert systems that has been developed at the University of Porto. The main goal of this shell is two-fold: to generate a community of cooperative knowledge-based systems and to develop several special reasoning techniques which can be used under a distributed and cooperative paradigm. UPShell is able to convert a set of generated intelligent systems (ISs) into a community of cooperative ISs. In this first version it is already possible to generate different intelligent systems which are able to run 'simultaneously' as separate Unix processes and, using a message-passing mechanism, to communicate among themselves. They can be set to pursue an overall goal in a cooperative way. Moreover, several tasks can be given to each IS to be solved simultaneously, and the IS can switch from task to task according to dynamic priorities reflecting the urgency attached to the specific sub-tasks that emerge. The shell described here may also be used to test, within a distributed environment, some time-bounded reasoning techniques that are presently being developed. The paper has three main parts: a general overview of the UPShell (Section 1); a tutorial explaining, by means of examples, how to use the package (Section 2); and, finally, some considerations on the reasoning techniques used and future improvements (Sections 3–5). 相似文献
3.
Thermal treatment applied in association with a biological system allows for a significant reduction in excess sludge production (approximately 50%). In general, heat treatment is described as a sludge disintegration technique. This paper offers a thorough study on the impact of heat treatment, at temperatures below 100 degrees C, on the solubilisation of the sludge COD and its biodegradability. Discontinuous heating experiments were performed on activated and digested sludge. At all temperatures tested the released COD for digested sludge was systematically higher than that for activated sludge (15 and 40%, respectively, at 95 degrees C for 40 min of contact time). For the first 30 min, a 1st order kinetic, with respect to the residual COD, was systematically found. In the range of 40-95 degrees C, digested sludge had a lower activation energy than activated sludge (26 kcal/mol compared to 70-160 kcal/mol). COD solubilisation is thus more positively influenced by temperature in the case of activated sludge. This may be due to the significant difference in the ratio of protein/carbohydrate in digested and activated sludge (1-5 and 0.2-0.7, respectively). The increase in the COD/TKN ratio in the solubilised fraction after thermal treatment of activated sludge suggests a preferential solubilisation of proteins over carbohydrates. Respirometric tests performed on the solubilised COD showed that whatever the sludge origin, only 40-50% of released COD is biodegradable at a conventional hydraulic retention time (i.e., 24 h). Hence, heat treatment would act more through organic matter solubilisation rather than by a biodegradability increase. 相似文献
4.
Camacho Christopher J.; Higgins E. Tory; Luger Lindsay 《Canadian Metallurgical Quarterly》2003,84(3):498
People experience regulatory fit (E. T. Higgins, 2000) when the strategic manner of their goal pursuit suits their regulatory orientation, and this regulatory fit feels right. Fit violation feels wrong. Four studies tested the proposal that experiences of fit can transfer to moral evaluations. The authors examined transfer of feeling wrong from fit violation by having participants in a promotion or prevention focus recall transgressions of commission or omission (Studies 1 and 2). Both studies found that when the type of transgression was a fit violation, participants expressed more guilt. Studies 3 and 4 examined transfer of feeling right from regulatory fit. Participants evaluated conflict resolutions (Study 3) and public policies (Study 4) as more right when the means pursued had fit. (PsycINFO Database Record (c) 2010 APA, all rights reserved) 相似文献
5.
O Prez‐Camacho S Sepúlveda‐Guzmn M Prez‐lvarez M García‐Zamora G Cadenas‐Pliego 《Polymer International》2005,54(12):1626-1631
New functionalized styrene–maleimide copolymers were prepared by free radical copolymerization of styrene (St) and N‐4‐carboxybutylmaleimide (NBMI) in chloroform, using 2,2′‐azobisisobutyronitrile (AIBN) as initiator. Monomer and copolymer characterization was carried out by 1H‐ and 13C‐NMR. Copolymer composition was determined by elemental analysis and Fourier‐transform infrared (FTIR) spectroscopy. The glass transition temperature (from DSC) and the thermogravimetric analysis (TGA) of the copolymers were consistent with the thermal behavior and stability observed for alternating St–maleimide copolymers. St–NBMI copolymers crosslinked with divinylbenzene (DVB) were also synthesized and their cation exchange properties evaluated in order to assess the capacity of the new copolymers to bind metallic ions. Copyright © 2005 Society of Chemical Industry 相似文献
6.
Corner detection by local histograms of contour chain code 总被引:4,自引:0,他引:4
7.
The rising of droplets in water contaminated with two surfactants, sodium salt dodecylhydrogenosulphate (L.S.S.) and Teepol, in the range 200 < NRep < 1000 was studied. The dispersed phases used were cyclohexane, benzene, toluene, and n-heptane. Experiences were conducted at a constant temperature of 30°C. It was shown that the presence of the two agents decreases the final rising rate of the droplets with an increasing surfactant concentration and droplet diameter. For the same interfacial tension values, this phenomenon is enhanced in the case of Teepol. An equation is proposed for the computation of the critical droplet diameter as well as the droplet rising rate. These equations demonstrate the effect of the chemical nature of the surface agent and reproduce the experimental results with variations less than 10%. 相似文献
8.
Min-Max MPC (MMMPC) controllers [P.J. Campo, M. Morari, Robust model predictive control, in: Proc. American Control Conference, June 10–12, 1987, pp. 1021–1026] suffer from a great computational burden which limits their applicability in the industry. Sometimes upper bounds of the worst possible case of a performance index have been used to reduce the computational burden. This paper proposes a computationally efficient MMMPC control strategy in which the worst case cost is approximated by an upper bound based on a diagonalization scheme. The upper bound can be computed with O(n3) operations and using only simple matrix operations. This implies that the algorithm can be coded easily even in non-mathematical oriented programming languages such as those found in industrial embedded control hardware. A simulation example is given in the paper. 相似文献
9.
Philippe Camacho Alejandro Hevia Marcos Kiwi Roberto Opazo 《International Journal of Information Security》2012,11(5):349-363
Accumulator schemes were introduced in order to represent a large set of values as one short value called the accumulator. These schemes allow one to generate membership proofs, that is, short witnesses that a certain value belongs to the set. In universal accumulator schemes, efficient proofs of non-membership can also be created. Li et?al. (Proceedings of applied cryptography and network security—ACNS ’07, LNCS, vol 4521, 2007), building on the work of Camenisch and Lysyanskaya (Advances in cryptology—proceedings of Crypto ’02, LNCS, vol 2442. Springer, Berlin, pp 61–76, 2002), proposed an efficient accumulator scheme, which relies on a trusted accumulator manager. Specifically, a manager that correctly performs accumulator updates. In this work, we introduce the notion of strong universal accumulator schemes, which are similar in functionality to universal accumulator schemes, but do not assume the accumulator manager is trusted. We also formalize the security requirements for such schemes. We then give a simple construction of a strong universal accumulator scheme, which is provably secure under the assumption that collision-resistant hash functions exist. The weaker requirement on the accumulator manager comes at a price; our scheme is less efficient than known universal accumulator schemes—the size of (non)membership witnesses is logarithmic in the size of the accumulated set in contrast to constant in the scheme of Camenisch and Lysyanskaya. Finally, we show how to use strong universal accumulators to solve a problem of practical relevance, the so-called e-Invoice Factoring Problem. 相似文献
10.
David F. Barrero Julio César Hernández‐Castro Pedro Peris‐Lopez David Camacho María D. R‐Moreno 《Expert Systems》2014,31(1):9-19
Radio frequency identification (RFID) is a powerful technology that enables wireless information storage and control in an economical way. These properties have generated a wide range of applications in different areas. Due to economic and technological constrains, RFID devices are seriously limited, having small or even tiny computational capabilities. This issue is particularly challenging from the security point of view. Security protocols in RFID environments have to deal with strong computational limitations, and classical protocols cannot be used in this context. There have been several attempts to overcome these limitations in the form of new lightweight security protocols designed to be used in very constrained (sometimes called ultra‐lightweight) RFID environments. One of these proposals is the David–Prasad ultra‐lightweight authentication protocol. This protocol was successfully attacked using a cryptanalysis technique named Tango attack. The capacity of the attack depends on a set of boolean approximations. In this paper, we present an enhanced version of the Tango attack, named Genetic Tango attack, that uses Genetic Programming to design those approximations, easing the generation of automatic cryptanalysis and improving its power compared to a manually designed attack. Experimental results are given to illustrate the effectiveness of this new attack. 相似文献