826 resultados para ligand-based virtual screening
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Twenty-nine marine bacterial strains were isolated from the sponge Hymeniacidon perleve at Nanji island, and antimicrobial screening showed that eight strains inhibited the growth of terrestrial microorganisms. The strain NJ6-3-1 with wide antimicrobial spectrum was identified as Pseudoalteromonas piscicida based on its 16S rRNA sequence analysis. The major antimicrobial metabolite, isolated through bioassay-guide fractionation of TLC bioautography overlay assay, was identified as norharman (a beta-carboline alkaloid) by EI-MS and NMR.
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A novel strategy for the screening and analysis of biologically active compounds in traditional Chinese medicine by molecular biochromatography is proposed. Molecular biochromatography with human serum albumin (HSA) immobilized on silica as stationary phase was used to screen and analyse the bioactive compounds in the typical Chinese medicine of Angelica sinensis (Oliv.) Diels. Ten peaks showed retention on this column, which is based on their affinity for HSA. Ferulic acid and liguistilide were identified as the principal active components, which agrees very well with the results in the literature. A quality control method was also developed based on the simultaneous determination the concentrations of ferulic acid and liguistilide in solutions of Angelica sinensis (Oliv.) Diels extracted with water and methanol. It was observed that the concentrations of ferulic acid and liguistilide in solution extracted with methanol were 2 and 53 times higher, respectively, than those with water. It was shown that molecular biochromatography is an effective way of analysing and screening biologically active compounds in traditional Chinese medicine.
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The problem of automatic face recognition is to visually identify a person in an input image. This task is performed by matching the input face against the faces of known people in a database of faces. Most existing work in face recognition has limited the scope of the problem, however, by dealing primarily with frontal views, neutral expressions, and fixed lighting conditions. To help generalize existing face recognition systems, we look at the problem of recognizing faces under a range of viewpoints. In particular, we consider two cases of this problem: (i) many example views are available of each person, and (ii) only one view is available per person, perhaps a driver's license or passport photograph. Ideally, we would like to address these two cases using a simple view-based approach, where a person is represented in the database by using a number of views on the viewing sphere. While the view-based approach is consistent with case (i), for case (ii) we need to augment the single real view of each person with synthetic views from other viewpoints, views we call 'virtual views'. Virtual views are generated using prior knowledge of face rotation, knowledge that is 'learned' from images of prototype faces. This prior knowledge is used to effectively rotate in depth the single real view available of each person. In this thesis, I present the view-based face recognizer, techniques for synthesizing virtual views, and experimental results using real and virtual views in the recognizer.
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Garbage collector performance in LISP systems on custom hardware has been substantially improved by the adoption of lifetime-based garbage collection techniques. To date, however, successful lifetime-based garbage collectors have required special-purpose hardware, or at least privileged access to data structures maintained by the virtual memory system. I present here a lifetime-based garbage collector requiring no special-purpose hardware or virtual memory system support, and discuss its performance.
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A Ni-promoted ligand-free palladium catalyst system for Suzuki coupling of aryl bromides has been developed in high efficiency under mild reaction conditions. It was obtained in situ by introducing NiCl2 to PdCl2/PVP using a parallel high-throughput screening technique. A wide range of aryl bromides bearing a variety of functional groups was evaluated.
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A mild and highly efficient copper-catalyzed system for N-arylation of alkylamines with aryl iodides using binaphthol-based phosphoramidites as ligands was developed. The phosphoramidite ligands are stable, cost-effective and easily prepared from inexpensive, commercially available starting materials using a simple, efficient method. (c) 2005 Elsevier B.V. All rights reserved.
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M.H.Lee, Q. Meng and H. Holstein, ?Learning and Reuse of Experience in Behavior-Based Service Robots?, Seventh International Conference on Control, Automation, Robotics and Vision (ICARCV2002), pp1019-24, December 2002, Singapore
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Enot, D. and King, R. D. (2003) Application of Inductive Logic Programming to Structure-Based Drug Design. 7th European Conference on Principles and Practice of Knowledge Discovery in Databases (PKDD '03). Springer LNAI 2838 p156-167
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Urquhart, C., Spink, S., Thomas, R., Yeoman, A., Durbin, J., Turner, J., Fenton, R. & Armstrong, C. (2004). Evaluating the development of virtual learning environments in higher and further education. In J. Cook (Ed.), Blue skies and pragmatism: learning technologies for the next decade. Research proceedings of the 11th Association for Learning Technology conference (ALT-C 2004), 14-16 September 2004, University of Exeter, Devon, England (pp. 157-169). Oxford: Association for Learning Technology Sponsorship: JISC
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IEEE Transactions on Knowledge and Data Engineering, vol. 15, no. 5, pp. 1338-1343, 2003.
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Wydział Biologii: Instytut Biologii Molekularnej i Biotechnologii
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With the increased use of "Virtual Machines" (VMs) as vehicles that isolate applications running on the same host, it is necessary to devise techniques that enable multiple VMs to share underlying resources both fairly and efficiently. To that end, one common approach is to deploy complex resource management techniques in the hosting infrastructure. Alternately, in this paper, we advocate the use of self-adaptation in the VMs themselves based on feedback about resource usage and availability. Consequently, we define a "Friendly" VM (FVM) to be a virtual machine that adjusts its demand for system resources, so that they are both efficiently and fairly allocated to competing FVMs. Such properties are ensured using one of many provably convergent control rules, such as AIMD. By adopting this distributed application-based approach to resource management, it is not necessary to make assumptions about the underlying resources nor about the requirements of FVMs competing for these resources. To demonstrate the elegance and simplicity of our approach, we present a prototype implementation of our FVM framework in User-Mode Linux (UML)-an implementation that consists of less than 500 lines of code changes to UML. We present an analytic, control-theoretic model of FVM adaptation, which establishes convergence and fairness properties. These properties are also backed up with experimental results using our prototype FVM implementation.
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The Internet and World Wide Web have had, and continue to have, an incredible impact on our civilization. These technologies have radically influenced the way that society is organised and the manner in which people around the world communicate and interact. The structure and function of individual, social, organisational, economic and political life begin to resemble the digital network architectures upon which they are increasingly reliant. It is increasingly difficult to imagine how our ‘offline’ world would look or function without the ‘online’ world; it is becoming less meaningful to distinguish between the ‘actual’ and the ‘virtual’. Thus, the major architectural project of the twenty-first century is to “imagine, build, and enhance an interactive and ever changing cyberspace” (Lévy, 1997, p. 10). Virtual worlds are at the forefront of this evolving digital landscape. Virtual worlds have “critical implications for business, education, social sciences, and our society at large” (Messinger et al., 2009, p. 204). This study focuses on the possibilities of virtual worlds in terms of communication, collaboration, innovation and creativity. The concept of knowledge creation is at the core of this research. The study shows that scholars increasingly recognise that knowledge creation, as a socially enacted process, goes to the very heart of innovation. However, efforts to build upon these insights have struggled to escape the influence of the information processing paradigm of old and have failed to move beyond the persistent but problematic conceptualisation of knowledge creation in terms of tacit and explicit knowledge. Based on these insights, the study leverages extant research to develop the conceptual apparatus necessary to carry out an investigation of innovation and knowledge creation in virtual worlds. The study derives and articulates a set of definitions (of virtual worlds, innovation, knowledge and knowledge creation) to guide research. The study also leverages a number of extant theories in order to develop a preliminary framework to model knowledge creation in virtual worlds. Using a combination of participant observation and six case studies of innovative educational projects in Second Life, the study yields a range of insights into the process of knowledge creation in virtual worlds and into the factors that affect it. The study’s contributions to theory are expressed as a series of propositions and findings and are represented as a revised and empirically grounded theoretical framework of knowledge creation in virtual worlds. These findings highlight the importance of prior related knowledge and intrinsic motivation in terms of shaping and stimulating knowledge creation in virtual worlds. At the same time, they highlight the importance of meta-knowledge (knowledge about knowledge) in terms of guiding the knowledge creation process whilst revealing the diversity of behavioural approaches actually used to create knowledge in virtual worlds and. This theoretical framework is itself one of the chief contributions of the study and the analysis explores how it can be used to guide further research in virtual worlds and on knowledge creation. The study’s contributions to practice are presented as actionable guide to simulate knowledge creation in virtual worlds. This guide utilises a theoretically based classification of four knowledge-creator archetypes (the sage, the lore master, the artisan, and the apprentice) and derives an actionable set of behavioural prescriptions for each archetype. The study concludes with a discussion of the study’s implications in terms of future research.
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This thesis seeks to clarify the faceted organisation of psychopathy with a view to developing a comprehensive protocol for the assessment of core psychopathic personality traits. The framework developed will, as best as possible, be free of sample bias. The Self-and Informant-report Deviant Personality Screen (DPS) is introduced and a series of empirical studies are conducted to examine the psychometric properties and construct validity of these measures in general and offender populations. Findings from these studies provide strong support for the utility of the DPS scales for the appraisal of psychopathy across diverse population samples. In addition to this, the utility of cognitive based performance measures for the assessment of emotional deficits in psychopathy is evaluated. Results from this study suggest limited correspondence between these measurement techniques and self-report psychopathy measures. Finally, research conducted on offenders suggests that information obtained from DPS reports may be useful within a broad framework of risk assessment. Further empirical and theoretical implications of the research are discussed.
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In developing a biosensor, the utmost important aspects that need to be emphasized are the specificity and selectivity of the transducer. These two vital prerequisites are of paramount in ensuring a robust and reliable biosensor. Improvements in electrochemical sensors can be achieved by using microelectrodes and to modify the electrode surface (using chemical or biological recognition layers to improve the sensitivity and selectivity). The fabrication and characterisations of silicon-based and glass-based gold microelectrode arrays with various geometries (band and disc) and dimension (ranging from 10 μm-100 nm) were reported. It was found that silicon-based transducers of 10 μm gold microelectrode array exhibited the most stable and reproducible electrochemical measurements hence this dimension was selected for further study. Chemical electrodeposition on both 10 μm microband and microdisc were found viable by electro-assisted self-assembled sol-gel silica film and nanoporous-gold electrodeposition respectively. The fabrication and characterisations of on-chip electrochemical cell was also reported with a fixed diameter/width dimension and interspacing variation. With this regard, the 10 μm microelectrode array with interspacing distance of 100 μm exhibited the best electrochemical response. Surface functionalisations on single chip of planar gold macroelectrodes were also studied for the immobilisation of histidine-tagged protein and antibody. Imaging techniques such as atomic force microscopy, fluorescent microscopy or scanning electron microscope were employed to complement the electrochemical characterisations. The long-chain thiol of self-assembled monolayer with NTA-metal ligand coordination was selected for the histidine-tagged protein while silanisation technique was selected for the antibody immobilisation. The final part of the thesis described the development of a T-2 labelless immunosensor using impedimetric approach. Good antibody calibration curve was obtained for both 10 μm microband and 10 μm microdisc array. For the establishment of the T-2/HT-2 toxin calibration curve, it was found that larger microdisc array dimension was required to produce better calibration curve. The calibration curves established in buffer solution show that the microelectrode arrays were sensitive and able to detect levels of T-2/HT-2 toxin as low as 25 ppb (25 μg kg-1) with a limit of quantitation of 4.89 ppb for a 10 μm microband array and 1.53 ppb for the 40 μm microdisc array.