Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis

This paper reviews the work of the Chemoinformatics Research Group in the Department of Information Studies at the University of Sheffield, focusing particularly on the work carried out in the period 1985-2002. Four major research areas are discussed, these involving the development of methods for: substructure searching in databases of three-dimensional structures, including both rigid and flexible molecules; the representation and searching of the Markush structures that occur in chemical patents; similarity searching in databases of both two-dimensional and three-dimensional structures; and compound selection and the design of combinatorial libraries. An analysis of citations to 321 publications from the Group shows that it attracted a total of 3725 residual citations during the period 1980-2002. These citations appeared in 411 different journals, and involved 910 different citing organizations from 54 different countries, thus demonstrating the widespread impact of the Group's work

A collaborative platform for integrating and optimising Computational Fluid Dynamics analysis requests

A Virtual Integration Platform (VIP) is described which provides support for the integration of Computer-Aided Design (CAD) and Computational Fluid Dynamics (CFD) analysis tools into an environment that supports the use of these tools in a distributed collaborative manner. The VIP has evolved through previous EU research conducted within the VRShips-ROPAX 2000 (VRShips) project and the current version discussed here was developed predominantly within the VIRTUE project but also within the SAFEDOR project. The VIP is described with respect to the support it provides to designers and analysts in coordinating and optimising CFD analysis requests. Two case studies are provided that illustrate the application of the VIP within HSVA: the use of a panel code for the evaluation of geometry variations in order to improve propeller efficiency; and, the use of a dedicated maritime RANS code (FreSCo) to improve the wake distribution for the VIRTUE tanker. A discussion is included detailing the background, application and results from the use of the VIP within these two case studies as well as how the platform was of benefit during the development and a consideration of how it can benefit HSVA in the future

Computer Aided Aroma Design. I. Molecular knowledge framework

Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties, which can be difficult when complex molecular structures like odours are sought and when their odour quality are definitely subjective whereas their odour intensity are partly subjective as stated in Rossitier’s review (1996). In part I, provided that classification rules like those presented in part II exist to assess the odour quality, the CAAD methodology presented proceeds with a multilevel approach matched by a versatile and novel molecular framework. It can distinguish the infinitesimal chemical structure differences, like in isomers, that are responsible for different odour quality and intensity. Besides, its chemical graph concepts are well suited for genetic algorithm sampling techniques used for an efficient screening of large molecules such as aroma. Finally, an input/output XML format based on the aggregation of CML and ThermoML enables to store the molecular classes but also any subjective or objective property values computed during the CAAD process

An approach to design knowledge capture for the space station

The design of NASA's space station has begun. During the design cycle, and after activation of the space station, the reoccurring need will exist to access not only designs, but also deeper knowledge about the designs, which is only hinted in the design definition. Areas benefiting from this knowledge include training, fault management, and onboard automation. NASA's Artificial Intelligence Office at Johnson Space Center and The MITRE Corporation have conceptualized an approach for capture and storage of design knowledge

Collaborative Engineering Environments. Two Examples of Process Improvement

Companies are recognising that innovative processes are determining factors in competitiveness. Two examples from projects in aircraft development describe the introduction of collaborative engineering environments as a way to improve engineering processes. A multi-disciplinary simulation environment integrates models from all disciplines involved in a common functional structure. Quick configuration for specific design problems and powerful feedback / visualisation capabilities enable engineering teams to concentrate on the integrated behaviour of the design. An engineering process management system allows engineering teams to work concurrently in tasks, following a defined flow of activities, applying tools on a shared database. Automated management of workspaces including data consistency enables engineering teams to concentrate on the design activities. The huge amount of experience in companies must be transformed for effective application in engineering processes. Compatible concepts, notations and implementation platforms make tangible knowledge like models and algorithms accessible. Computer-based design management makes knowledge on engineering processes and methods explicit

Design knowledge capture for the space station

The benefits of design knowledge availability are identifiable and pervasive. The implementation of design knowledge capture and storage using current technology increases the probability for success, while providing for a degree of access compatibility with future applications. The space station design definition should be expanded to include design knowledge. Design knowledge should be captured. A critical timing relationship exists between the space station development program, and the implementation of this project

Internet of Things-aided Smart Grid: Technologies, Architectures, Applications, Prototypes, and Future Research Directions

Traditional power grids are being transformed into Smart Grids (SGs) to address the issues in existing power system due to uni-directional information flow, energy wastage, growing energy demand, reliability and security. SGs offer bi-directional energy flow between service providers and consumers, involving power generation, transmission, distribution and utilization systems. SGs employ various devices for the monitoring, analysis and control of the grid, deployed at power plants, distribution centers and in consumers' premises in a very large number. Hence, an SG requires connectivity, automation and the tracking of such devices. This is achieved with the help of Internet of Things (IoT). IoT helps SG systems to support various network functions throughout the generation, transmission, distribution and consumption of energy by incorporating IoT devices (such as sensors, actuators and smart meters), as well as by providing the connectivity, automation and tracking for such devices. In this paper, we provide a comprehensive survey on IoT-aided SG systems, which includes the existing architectures, applications and prototypes of IoT-aided SG systems. This survey also highlights the open issues, challenges and future research directions for IoT-aided SG systems

Knowledge Discovery in the SCADA Databases Used for the Municipal Power Supply System

This scientific paper delves into the problems related to the develop-ment of intellectual data analysis system that could support decision making to manage municipal power supply services. The management problems of mu-nicipal power supply system have been specified taking into consideration modern tendencies shown by new technologies that allow for an increase in the energy efficiency. The analysis findings of the system problems related to the integrated computer-aided control of the power supply for the city have been given. The consideration was given to the hierarchy-level management decom-position model. The objective task targeted at an increase in the energy effi-ciency to minimize expenditures and energy losses during the generation and transportation of energy carriers to the Consumer, the optimization of power consumption at the prescribed level of the reliability of pipelines and networks and the satisfaction of Consumers has been defined. To optimize the support of the decision making a new approach to the monitoring of engineering systems and technological processes related to the energy consumption and transporta-tion using the technologies of geospatial analysis and Knowledge Discovery in databases (KDD) has been proposed. The data acquisition for analytical prob-lems is realized in the wireless heterogeneous medium, which includes soft-touch VPN segments of ZigBee technology realizing the 6LoWPAN standard over the IEEE 802.15.4 standard and also the segments of the networks of cellu-lar communications. JBoss Application Server is used as a server-based plat-form for the operation of the tools used for the retrieval of data collected from sensor nodes, PLC and energy consumption record devices. The KDD tools are developed using Java Enterprise Edition platform and Spring and ORM Hiber-nate technologies

Generative feature-based design-by-constraints as a means of integration within the manufacturing industry

The article examines the development of computer aids within manufacturing industry and proposes an alternative approach to the way we design and the designer's role within manufacturing. A feature-based generative design-by-constraints approach is applied, which requires the designer to specify solutions in terms of manufacturing data, which is captured by means of an interactive simulation of machining processes, in which the constraints of equipment, materials and tools are displayed to the designer. The effect of this approach on the integration of all areas within a manufacturing environment is explored, as is the simultaneous design nature of this approach

Grid Databases for Shared Image Analysis in the MammoGrid Project

The MammoGrid project aims to prove that Grid infrastructures can be used for collaborative clinical analysis of database-resident but geographically distributed medical images. This requires: a) the provision of a clinician-facing front-end workstation and b) the ability to service real-world clinician queries across a distributed and federated database. The MammoGrid project will prove the viability of the Grid by harnessing its power to enable radiologists from geographically dispersed hospitals to share standardized mammograms, to compare diagnoses (with and without computer aided detection of tumours) and to perform sophisticated epidemiological studies across national boundaries. This paper outlines the approach taken in MammoGrid to seamlessly connect radiologist workstations across a Grid using an "information infrastructure" and a DICOM-compliant object model residing in multiple distributed data stores in Italy and the UKComment: 10 pages, 5 figure