Two new atom centered fragment descriptors and scoring function enhance classification of antibacterial activity

Classification of pharmacologic activity of a chemical compound is an essential step in any drug discovery process. We develop two new atom-centered fragment descriptors (vertex indices) - one based solely on topological considerations without discriminating atomor bond types, and another based on topological and electronic features. We also assess their usefulness by devising a method to rank and classify molecules with regard to their antibacterial activity. Classification performances of our method are found to be superior compared to two previous studies on large heterogeneous data sets for hit finding and hit-to-lead studies even though we use much fewer parameters. It is found that for hit finding studies topological features (simple graph) alone provide significant discriminating power, and for hit-to-lead process small but consistent improvement can be made by additionally including electronic features (colored graph). Our approach is simple, interpretable, and suitable for design of molecules as we do not use any physicochemical properties. The singular use of vertex index as descriptor, novel range based feature extraction, and rigorous statistical validation are the key elements of this study.

Structural Design under Seismic Risk Using Multiple Performance Objectives

Structural design is a decision-making process in which a wide spectrum of requirements, expectations, and concerns needs to be properly addressed. Engineering design criteria are considered together with societal and client preferences, and most of these design objectives are affected by the uncertainties surrounding a design. Therefore, realistic design frameworks must be able to handle multiple performance objectives and incorporate uncertainties from numerous sources into the process.

In this study, a multi-criteria based design framework for structural design under seismic risk is explored. The emphasis is on reliability-based performance objectives and their interaction with economic objectives. The framework has analysis, evaluation, and revision stages. In the probabilistic response analysis, seismic loading uncertainties as well as modeling uncertainties are incorporated. For evaluation, two approaches are suggested: one based on preference aggregation and the other based on socio-economics. Both implementations of the general framework are illustrated with simple but informative design examples to explore the basic features of the framework.

The first approach uses concepts similar to those found in multi-criteria decision theory, and directly combines reliability-based objectives with others. This approach is implemented in a single-stage design procedure. In the socio-economics based approach, a two-stage design procedure is recommended in which societal preferences are treated through reliability-based engineering performance measures, but emphasis is also given to economic objectives because these are especially important to the structural designer's client. A rational net asset value formulation including losses from uncertain future earthquakes is used to assess the economic performance of a design. A recently developed assembly-based vulnerability analysis is incorporated into the loss estimation.

The presented performance-based design framework allows investigation of various design issues and their impact on a structural design. It is a flexible one that readily allows incorporation of new methods and concepts in seismic hazard specification, structural analysis, and loss estimation.

Security considerations in the design and peering of RFID discovery services

There is growing interest in Discovery Services for locating RFID and supply chain data between companies globally, to obtain product lifecycle information for individual objects. Discovery Services are heralded as a means to find serial-level data from previously unknown parties, however more realistically they provide a means to reduce the communications load on the information services, the network and the requesting client application. Attempts to design a standardised Discovery Service will not succeed unless security is considered in every aspect of the design. In this paper we clearly show that security cannot be bolted-on in the form of access control, although this is also required. The basic communication model of the Discovery Service critically affects who shares what data with whom, and what level of trust is required between the interacting parties. © 2009 IEEE.

Client-based Logging: A New Paradigm of Distributed Transaction Management

The proliferation of inexpensive workstations and networks has created a new era in distributed computing. At the same time, non-traditional applications such as computer-aided design (CAD), computer-aided software engineering (CASE), geographic-information systems (GIS), and office-information systems (OIS) have placed increased demands for high-performance transaction processing on database systems. The combination of these factors gives rise to significant challenges in the design of modern database systems. In this thesis, we propose novel techniques whose aim is to improve the performance and scalability of these new database systems. These techniques exploit client resources through client-based transaction management. Client-based transaction management is realized by providing logging facilities locally even when data is shared in a global environment. This thesis presents several recovery algorithms which utilize client disks for storing recovery related information (i.e., log records). Our algorithms work with both coarse and fine-granularity locking and they do not require the merging of client logs at any time. Moreover, our algorithms support fine-granularity locking with multiple clients permitted to concurrently update different portions of the same database page. The database state is recovered correctly when there is a complex crash as well as when the updates performed by different clients on a page are not present on the disk version of the page, even though some of the updating transactions have committed. This thesis also presents the implementation of the proposed algorithms in a memory-mapped storage manager as well as a detailed performance study of these algorithms using the OO1 database benchmark. The performance results show that client-based logging is superior to traditional server-based logging. This is because client-based logging is an effective way to reduce dependencies on server CPU and disk resources and, thus, prevents the server from becoming a performance bottleneck as quickly when the number of clients accessing the database increases.

Reliability, Availability, Dependability and Performability: A User-centered View

Reliability and availability have long been considered twin system properties that could be enhanced by distribution. Paradoxically, the traditional definitions of these properties do not recognize the positive impact of recovery as distinct from simple repair and restart on reliability, nor the negative effect of recovery, and of internetworking of clients and servers, on availability. As a result of employing the standard definitions, reliability would tend to be underestimated, and availability overestimated. We offer revised definitions of these two critical metrics, which we call service reliability and service availability, that improve the match between their formal expression, and intuitive meaning. A fortuitous advantage of our approach is that the product of our two metrics yields a highly meaningful figure of merit for the overall dependability of a system. But techniques that enhance system dependability exact a performance cost, so we conclude with a cohesive definition of performability that rewards the system for performance that is delivered to its client applications, after discounting the following consequences of failure: service denial and interruption, lost work, and recovery cost.

Psychological bonds and their impact on behavioral loyalty in auditor-client relationships

Purpose – The purpose of this paper is to examine the effect of the psychological bond on behavioral loyalty (word-of-mouth, continuance and non-audit services) to audit firms providing services to companies listed on the Polish Stock Exchange. Design/methodology/approach – A model is proposed and tested using structural equation modeling with LISREL. Data were collected from top executives of companies listed on the Warsaw Stock Exchange. Findings – The psychological bond has a positive effect on word-of-mouth, continuance and non-audit services. Research limitations/implications – The current research is limited to the investigation of the psychological bond as an antecedent of behavioral loyalty in Poland. Future research should identify and assess other antecedents and replicate these across different countries. A longitudinal survey across different points in time might reveal more useful information about auditor-client relationships. Practical implications – Auditors need to consider ways in which they can develop the psychological bond with their clients. This bond is the basis for the client believing the audit firm is superior to others, which has been found to lead to behavioral loyalty in this study. In particular, management of the auditor brand and reputation, personal experience of the audit firm and alumni relations are discussed as ways of enhancing the psychological bond among client executives. Originality/value – This study is the first to examine the impact of the psychological bond on behavioral loyalty in auditor-client relationships.

Client's assessment of architects' performance in building delivery process: Evidence from Nigeria

The overall intent of this research is to provide architects with information that can be used to improve their performance so as to optimally satisfy the client's requirements and achieve high-quality overall project performance in Nigerian construction industry. Architect performance criteria were identified based on literature within the domain of architect responsibilities. The assessment of architects’ performance was carried out through a questionnaire survey of clients of recently completed building projects in Nigeria. Analysis of data includes comparison of criteria using importance–performance index analysis. Factor analysis was carried out on criteria where architects are falling below average, to group and explore the latent structure of the criteria in the data. The results showed that the architect needs to focus on management skills and ability, buildability, design quality, project communication, project integration and client focus. These results would encourage architects to perform better within their full responsibilities in the building delivery process and deliver high-quality projects within Nigerian construction industry.

Application of Internet techniques into online collaborative design and manufacture

A research project in Web-enabled collaborative design and manufacture has been conducted. The major tasks of the project include the development of a Web-enabled environment for collaboration, online collaborative CAD/CAM, remote execution of large size programs (RELSP), and distributed product design. The tasks and Web/Internet techniques involved are presented first, followed by detail description of two approaches developed for implementation of the research: (1) a client-server approach for RELSP, where the following Internet techniques are utilized: CORBA, Microsoft’s Internet information server, Tomcat server, JDBC and ODBC; (2) Web-Services supported collaborative CAD which enables geographically dispersed designers jointly conduct a design task in the way of speaking and seeing each other and instantaneously modifying the CAD drawing online.

Counselling for sight loss: Using systematic case study research to build a client informed practice model

There is compelling evidence to suggest that acquired sight loss negatively impacts on emotional well-being. Despite increasing recognition of the need to provide emotional support for people with sight loss, we still do not fully understand what counselling interventions help and why they help. The aim of this study was to examine the process and outcome of counselling for a 70-year-old client who had experienced complete, irreversible, post-operative sight loss in order to gain a deeper understanding of client-defined helpful aspects of therapy. A Hermeneutic Single-Case Efficacy Design study was undertaken having received ethical approval from the University's Research Ethics Committee. The client received six sessions of counselling from a vision-impaired counsellor working within a pluralistic framework. Measures were completed by the client at every session, as well as at pre-and post-counselling. All sessions were recorded and transcribed. The client also participated in pre-and post-counselling interviews. Data formed a rich case record that was analysed by a quasi-judicial enquiry team. Results suggested that this was a successful outcome case. Client-defined helpful aspects of therapy were (1) feeling understood; (2) being able to express emotions around the loss of sight; (3) finding a new identity; (4) finding ways to cope with fear, loss, dependency, and other people's perceptions; (5) exploring the possibility of a positive future without sight; (6) making sense of things; and (7) finding ways to become more socially connected. Relevant therapeutic tasks are proposed, and four key aspects of therapy are identified, which may have implications for the development of a practice model.

A cultura cerâmica no design da joalharia portuguesa

Este trabalho de investigação tem como objectivo contribuir para o aprofundamento de estudos vocacionados para o desenvolvimento de novos produtos, suportado pelo encontro entre duas Culturas do Fazer, a cerâmica e a joalharia, e orientado pela Cultura do Projecto, o design. A análise e a ponderação acerca dos pontos em comum entre estas duas culturas materiais, em particular no contexto português, são a base para a definição e a aplicação de um novo concept de produto, mediado por uma metodologia projectual e sustentado nas noções de Modularidade, de Arquétipo, de Tipologia, de Valor Semântico, de Valor Simbólico, de Sistema de Produto e de Design Estratégico. Esta dissertação desenvolve-se ao longo de duas partes, após uma introdução em que se define o objecto de estudo e a metodologia da investigação. A primeira parte tem quatro capítulos. O primeiro capítulo trata do enquadramento teórico da Cultura Cerâmica a partir de uma análise históricotipologica (desde a cultura mesopotâmica até ao século XXI) orientando-se para o contexto português: os lugares de produção cerâmica e o azulejo como portador de cultura. O segundo capítulo, centrando-se em Portugal como lugar de investigação, estuda a Joalharia num âmbito experimental, analisando o valor simbólico da jóia. No terceiro capítulo interpreta-se o design entre tradição e inovação, nomeadamente a sua importância como veiculador cultural, o seu relacionamento com o artesanato e a relevância do laboratório como lugar de experimentação. O quarto capítulo analisa a acção do cruzamento entre os dois sectores – cerâmica e joalharia – na definição da cultura material, na Europa e em Portugal. Clarifica-se também o conceito de Sistema de Produto quando aplicado, como projecto piloto, à Joalharia, servindo-se de estudos de caso como mediadores experimentais. A segunda parte tem três capítulos. No primeiro capítulo analisam-se e averiguam-se tipologias de jóias existentes, assim como algumas provas laboratoriais que permitem o entendimento da tecnologia cerâmica no desenvolvimento de um projecto de Joalharia. Possibilita-se, deste modo, o surgimento dos primeiros estudos tipológico-formais determinantes para a definição da tipologia de projecto jóia-azulejo. No segundo capítulo define-se uma estratégia metodológica para aplicar a um produto de jóia cerâmica, analisando a particular importância do factor emocional na tomada de decisão do cliente. O terceiro capítulo defende um projecto experimental, como momento de verificação, aplicação e materialização do estudo desenvolvido nesta dissertação, proporcionando uma ocasião projectual para avaliar as potencialidades de um produto futuro, orientado pelo design, fruto do cruzamento entre a Cultura Cerâmica e a Joalharia em Portugal.

Uncertainty propagation in inverse reliability-based design of composite structures

An approach for the analysis of uncertainty propagation in reliability-based design optimization of composite laminate structures is presented. Using the Uniform Design Method (UDM), a set of design points is generated over a domain centered on the mean reference values of the random variables. A methodology based on inverse optimal design of composite structures to achieve a specified reliability level is proposed, and the corresponding maximum load is outlined as a function of ply angle. Using the generated UDM design points as input/output patterns, an Artificial Neural Network (ANN) is developed based on an evolutionary learning process. Then, a Monte Carlo simulation using ANN development is performed to simulate the behavior of the critical Tsai number, structural reliability index, and their relative sensitivities as a function of the ply angle of laminates. The results are generated for uniformly distributed random variables on a domain centered on mean values. The statistical analysis of the results enables the study of the variability of the reliability index and its sensitivity relative to the ply angle. Numerical examples showing the utility of the approach for robust design of angle-ply laminates are presented.

Addressing software impact in the design of remote laboratories

Remote Laboratories or WebLabs constitute a first-order didactic resource in engineering faculties. However, in many cases, they lack a proper software design, both in the client and server side, which degrades their quality and academic usefulness. This paper presents the main characteristics of a Remote Laboratory, analyzes the software technologies to implement the client and server sides in a WebLab, and correlates these technologies with the characteristics to facilitate the selection of a technology to implement a WebLab. The results obtained suggest the adoption of a Service Oriented Laboratory Architecture-based approach for the design of future Remote Laboratories so that client-agnostic Remote Laboratories and Remote Laboratory composition are enabled. The experience with the real Remote Laboratory, WebLab-Deusto, is also presented.

Ontario high school sport : an investigation of organizational design and its context

In 2002, The Ontario Federation of School Athletic Associations (OFSAA) identified that in providing extracurricular sport programs schools are faced with the 'new realities' of the education system. Although research has been conducted exploring the pressures impacting the provision of extracurricular school sport (Donnelly, Mcloy, Petherick, & Safai, 2000), few studies within the field have focused on understanding extracurricular school sport from an organizational level. The focus of this study was to examine the organizational design (structure, systems, and values) of the extracurricular sport department within three Ontario high schools, as well as to understand the context within which the departments exist. A qualitative multiple case study design was adopted and three public high schools were selected from one district school board in Ontario to represent the cases under investigation. Interviews, observations and documents were used to analyze the extracurricular sport department design of each case and to better understand the context within which the departments exist. As the result of the analysis of the structure, systems and values of each case, two designs emerged- Design KT1 and Design KT2. Differences in the characteristics of design archetype KT1 and KT2 centered on the design dimension of values, and therefore this study identified that contrasting organizational values reflect differences in design types. The characteristics of the Kitchen Table archetype were found to be transferable to the sub-sector of extracurricular school sport, and therefore this research provides a springboard for further research in organizational design within the education sector of extracurricular high school sport. Interconnections were found between the data associated with the external and internal contexts within which the extracurricular sport departments exist. The analysis of the internal context indicated the important role played by organizational members in shaping the context within which the departments exist. The analysis of the external context highlighted the institutional pressures that were present within the education environment. Both political and cultural expectations related to the role of extracurricular sport within schools were visible and were subsequently used by the high schools to create legitimacy and prestige, and to access resources.