826 resultados para ligand-based virtual screening


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This thesis has developed a new approach to trace virtual protection signals in Electrical substation networks. The main goal of the research was to analyse the contents of the virtual signals transferred, using third party software. In doing so, a comprehensive test was done on a distance protection relay, using non-conventional test equipment.

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Firstly, we would like to thank Ms. Alison Brough and her colleagues for their positive commentary on our published work [1] and their appraisal of our utility of the “off-set plane” protocol for anthropometric analysis. The standardized protocols described in our manuscript have wide applications, ranging from forensic anthropology and paleodemographic research to clinical settings such as paediatric practice and orthopaedic surgical design. We affirm that the use of geometrically based reference tools commonly found in computer aided design (CAD) programs such as Geomagic Design X® are imperative for more automated and precise measurement protocols for quantitative skeletal analysis. Therefore we stand by our recommendation of the use of software such as Amira and Geomagic Design X® in the contexts described in our manuscript...

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Understanding the natural variability of the Earth's climate system and accurately identifying potential anthropogenic influences requires long term, geographically distributed records of key climate indicators, such as temperature and precipitation that extend prior to the last 400. years of the Holocene. Reef corals provide an excellent source of high resolution climate records, and importantly represent the tropical marine environment where palaeoclimate data are urgently required. Recent decades have seen significant improvement in our understanding of coral biomineralisation, the associated uptake of geochemical proxies and methods of identifying and understanding the effects of both early and late, post depositional diagenetic alteration. These processes all have significant implications for interpreting geochemical proxies relevant to palaeoclimatic reconstructions. This paper reviews the current 'state of the art' in terms of coral based palaeoclimate reconstructions and highlights a key remaining problem. The majority of coral based palaeoclimate research has been derived from massive colonies of Porites. However, massive Porites are not globally abundant and may not provide material of a particular age of interest in those regions where they are present. Therefore, there is great potential for alternate coral genera to act as complimentary climate archives. While it remains critical to consider five key factors - vital effects, differential growth morphologies, geochemical heterogeneity in the skeletal ultrastructure, transfer equation selection and diagenetic screening of skeletal material - in order to allow the highest level of accuracy in coral palaeoclimate reconstructions, it is also important to develop alternate taxa for palaeoclimate studies in regions where Porites colonies are absent or rare. Currently as many as nine genera other than Porites have proven at least limited utility in palaeothermometry, most of which are found in the Atlantic/Caribbean region where massive Porites do not exist. Even branching taxa such as Acropora have significant potential to preserve environmental archives. Increasing this capability will greatly expand the number of potential geochemical archives available for longer term temporal records of palaeoclimate.

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Cloud Computing, based on early virtual computer concepts and technologies, is now itself a maturing technology in the marketplace and it has revolutionized the IT industry, being the powerful platform that many businesses are choosing to migrate their in-premises IT services onto. Cloud solution has the potential to reduce the capital and operational expenses associated with deploying IT services on their own. In this study, we have implemented our own private cloud solution, infrastructure as a service (IaaS), using the OpenStack platform with high availability and a dynamic resource allocation mechanism. Besides, we have hosted unified communication as a service (UCaaS) in the underlying IaaS and successfully tested voice over IP (VoIP), video conferencing, voice mail and instant messaging (IM) with clients located at the remote site. The proposed solution has been developed in order to give advice to bussinesses that want to build their own cloud environment, IaaS and host cloud services and applicatons in the cloud. This paper also aims at providing an alternate option for proprietary cloud solutions for service providers to consider.

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We learn from the past that invasive species have caused tremendous damage to native species and serious disruption to agricultural industries. It is crucial for us to prevent this in the future. The first step of this process is to identify correctly an invasive species from native ones. Current identification methods, relying on mainly 2D images, can result in low accuracy and be time consuming. Such methods provide little help to a quarantine officer who has time constraints to response when on duty. To deal with this problem, we propose new solutions using 3D virtual models of insects. We explain how working with insects in the 3D domain can be much better than the 2D domain. We also describe how to create true-color 3D models of insects using an image-based 3D reconstruction method. This method is ideal for quarantine control and inspection tasks that involve the verification of a physical specimen against known invasive species. Finally we show that these insect models provide valuable material for other applications such as research, education, arts and entertainment. © 2013 IEEE.

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This paper describes the development and experimental evaluation of a novel vision-based Autonomous Surface Vehicle with the purpose of performing coordinated docking manoeuvres with a target, such as an Autonomous Underwater Vehicle, on the water’s surface. The system architecture integrates two small processor units; the first performs vehicle control and implements a virtual force obstacle avoidance and docking strategy, with the second performing vision-based target segmentation and tracking. Furthermore, the architecture utilises wireless sensor network technology allowing the vehicle to be observed by, and even integrated within an ad-hoc sensor network. The system performance is demonstrated through real-world experiments.

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Whether ethical screening affects portfolio performance is an important question that is yet to be settled in the literature. This paper aims to shed further light on this question by examining the performance of a large global sample of Islamic equity funds (IEFs) from 1984 to 2010. We find that IEFs underperform conventional funds by an average of 40 basis points per month, consistent with the underperformance hypothesis. In line with popular media claims that Islamic funds are a safer investment, IEFs outperformed conventional funds during the recent banking crisis. However, we find no such outperformance for other crises or high volatility periods. Based on fund holdings-based data, we provide evidence of a negative curvilinear relation between fund performance and ethical screening intensity, consistent with a return trade-off to being more ethical.

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Background Internet-based surveillance systems provide a novel approach to monitoring infectious diseases. Surveillance systems built on internet data are economically, logistically and epidemiologically appealing and have shown significant promise. The potential for these systems has increased with increased internet availability and shifts in health-related information seeking behaviour. This approach to monitoring infectious diseases has, however, only been applied to single or small groups of select diseases. This study aims to systematically investigate the potential for developing surveillance and early warning systems using internet search data, for a wide range of infectious diseases. Methods Official notifications for 64 infectious diseases in Australia were downloaded and correlated with frequencies for 164 internet search terms for the period 2009–13 using Spearman’s rank correlations. Time series cross correlations were performed to assess the potential for search terms to be used in construction of early warning systems. Results Notifications for 17 infectious diseases (26.6%) were found to be significantly correlated with a selected search term. The use of internet metrics as a means of surveillance has not previously been described for 12 (70.6%) of these diseases. The majority of diseases identified were vaccine-preventable, vector-borne or sexually transmissible; cross correlations, however, indicated that vector-borne and vaccine preventable diseases are best suited for development of early warning systems. Conclusions The findings of this study suggest that internet-based surveillance systems have broader applicability to monitoring infectious diseases than has previously been recognised. Furthermore, internet-based surveillance systems have a potential role in forecasting emerging infectious disease events, especially for vaccine-preventable and vector-borne diseases

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As computational models in fields such as medicine and engineering get more refined, resource requirements are increased. In a first instance, these needs have been satisfied using parallel computing and HPC clusters. However, such systems are often costly and lack flexibility. HPC users are therefore tempted to move to elastic HPC using cloud services. One difficulty in making this transition is that HPC and cloud systems are different, and performance may vary. The purpose of this study is to evaluate cloud services as a means to minimise both cost and computation time for large-scale simulations, and to identify which system properties have the most significant impact on performance. Our simulation results show that, while the performance of Virtual CPU (VCPU) is satisfactory, network throughput may lead to difficulties.

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Background The requirement for dual screening of titles and abstracts to select papers to examine in full text can create a huge workload, not least when the topic is complex and a broad search strategy is required, resulting in a large number of results. An automated system to reduce this burden, while still assuring high accuracy, has the potential to provide huge efficiency savings within the review process. Objectives To undertake a direct comparison of manual screening with a semi‐automated process (priority screening) using a machine classifier. The research is being carried out as part of the current update of a population‐level public health review. Methods Authors have hand selected studies for the review update, in duplicate, using the standard Cochrane Handbook methodology. A retrospective analysis, simulating a quasi‐‘active learning’ process (whereby a classifier is repeatedly trained based on ‘manually’ labelled data) will be completed, using different starting parameters. Tests will be carried out to see how far different training sets, and the size of the training set, affect the classification performance; i.e. what percentage of papers would need to be manually screened to locate 100% of those papers included as a result of the traditional manual method. Results From a search retrieval set of 9555 papers, authors excluded 9494 papers at title/abstract and 52 at full text, leaving 9 papers for inclusion in the review update. The ability of the machine classifier to reduce the percentage of papers that need to be manually screened to identify all the included studies, under different training conditions, will be reported. Conclusions The findings of this study will be presented along with an estimate of any efficiency gains for the author team if the screening process can be semi‐automated using text mining methodology, along with a discussion of the implications for text mining in screening papers within complex health reviews.

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Menopausal transition can be challenging for many women. This study tested the effectiveness of an intervention delivered in different modes in decreasing menopausal symptoms in midlife women. The Women's Wellness Program (WWP) intervention was delivered to 225 Australian women aged between 40 and 65 years through three modes (i.e., on-line independent, face-to-face with nurse consultations, and on-line with virtual nurse consultations). All women in the study were provided with a 12-week Program Book outlining healthy lifestyle behaviors while women in the consultation groups were supported by a registered nurse who provide tailored health education and assisted with individual goal setting for exercise, healthy eating, smoking and alcohol consumption. Pre- and post-intervention data were collected on menopausal symptoms (Greene Climacteric Scale), health related quality of life (SF12), and modifiable lifestyle factors. Linear mixed-effect models showed an average 0.87 and 1.23 point reduction in anxiety (p < 0.01) and depression scores (p < 0.01) over time in all groups. Results also demonstrated reduced vasomotor symptoms (β = −0.19, SE = 0.10, p = 0.04) and sexual dysfunction (β = −0.17, SE = 0.06, p < 0.01) in all participants though women in the face-to-face group generally reported greater reductions than women in the other groups. This lifestyle intervention embedded within a wellness framework has the potential to reduce menopausal symptoms and improve quality of life in midlife women thus potentially enhancing health and well-being in women as they age. Of course, study replication is needed to confirm the intervention effects.

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The monoanionic ligand 1,1,3,3 tetracyano-2 ethoxypropenide (tcnoet) is reported with its Cu(II)–bpy complex of formula [Cu2(µ-tcnoet)2(tcnoet)2(bpy)2]. The structure has been determined using X-ray diffraction and features an alternating chain with bridging tcnoet ligands. One ligand acts as a bidentate, dinucleating ligand with one short Cu–N and one medium Cu–N bond, whereas the other tcnoet is largely monodentate, albeit with a very weak interdimer Cu–N bond. Despite the arrangement in dinuclear units, further arranged into linear chains through the non-bridging tcnoet ligand, the compound shows no significant magnetic exchange, as deduced from magnetic susceptibility down to 4 K. Ligand-field, IR and EPR spectra in the solid state and in frozen solution are reported and are consistent with the overall structure.

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Construction is one of the most hazardous industries due to its dynamic, temporary, and decentralized nature. The Hong Kong Commissioner for Labor identifies worker behavior as the root cause of construction accidents. Behavior-based safety (BBS) is one effective approach in managing employee safety issues. However, there is little research on the application of BBS in the construction industry. This research proposes an extension of the BBS approach, proactive behavior-based safety (PBBS), to improve construction safety. PBBS integrates the theory of BBS with the technology of Proactive Construction Management System (PCMS). The innovations of PBBS are: (1) automatically monitoring location-based behaviors; (2)quantitatively measuring safety performance; (3) investigating potential causes of unsafe behaviors; and (4) improving the efficiency of safety management. A pilot study of a Hong Kong construction site practicing PBBS was conducted. The experiment results showed that PBBS performed well on construction accident prevention and the Safety Index (SI) of the two project teams, with increased improvements by 36.07% and 44.70% respectively. It is concluded that PBBS is effective and adaptable to construction industry.

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Background From the conservative estimates of registrants with the National Diabetes Supply Scheme, we will be soon passing 1.1 Million Australians affected by all types of diabetes. The diabetes complications of foot ulceration and amputation are costly to all. These costs can be reduced with appropriate prevention strategies, starting with identifying people at risk through primary care diabetic foot screening. However, levels of diabetic foot screening in Australia are difficult to quantify. Methods This presentation reports on foot screening rates as recorded in the academic literature, national health surveys and national database reports. The focus is on type 1 and type 2 diabetes in adults, and not gestational diabetes or children. Literature searches included diabetic foot screening that occurred in the primary care setting for populations over 2000 people from 2002 to 2014. Searches were performed using Medline and CINAHL as well as internet searches of OECD health databases. The primary outcome measure was foot -screening rates as a percentage of adult diabetic population. Results The lack of a national diabetes database and register hampers efforts to analyse diabetic foot screening levels. The most recent and accurate level for Australian population review was in the AUSDIAB (Australian Diabetes and lifestyle survey) from 2004. This survey reported screening in primary care to be as low as 50%. Countries such as the United Kingdom and United States of America report much higher rates of foot screening (67-88%) using national databases and web based initiatives that involve patients and clinicians. Conclusions Australian rates of diabetic foot screening in primary care centres is ambiguous. Uptake of national registers, incentives and web based systems improve levels of diabetic foot assessment which are the first steps to a healthier diabetic population.

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Asoftware-based environment was developed to provide practical training in medical radiation principles and safety. The Virtual Radiation Laboratory application allowed students to conduct virtual experiments using simulated diagnostic and radiotherapy X-ray generators. The experiments were designed to teach students about the inverse square law, half value layer and radiation protection measures and utilised genuine clinical and experimental data. Evaluation of the application was conducted in order to ascertain the impact of the software on students’ understanding, satisfaction and collaborative learning skills and also to determine potential further improvements to the software and guidelines for its continued use. Feedback was gathered via an anonymous online survey consisting of a mixture of Likert-style questions and short answer open questions. Student feedback was highly positive with 80 % of students reporting increased understanding of radiation protection principles. Furthermore 72 % enjoyed using the software and 87 %of students felt that the project facilitated collaboration within small groups. The main themes arising in the qualitative feedback comments related to efficiency and effectiveness of teaching, safety of environment, collaboration and realism. Staff and students both report gains in efficiency and effectiveness associated with the virtual experiments. In addition students particularly value the visualisation of ‘‘invisible’’ physical principles and increased opportunity for experimentation and collaborative problembased learning. Similar ventures will benefit from adopting an approach that allows for individual experimentation while visualizing challenging concepts.