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

ERDS: Emerging Risks Detection Support : 2007 project report

Rapport over het detecteren van risico's met de veiligheid van voeding. Aan de hand van het melamineschandaal wordt gekeken hoe in een vroegtijdig stadium risico's onderkend kunnen worde

Identification of diverse database subsets using property-based and fragment-based molecular descriptions

This paper reports a comparison of calculated molecular properties and of 2D fragment bit-strings when used for the selection of structurally diverse subsets of a file of 44295 compounds. MaxMin dissimilarity-based selection and k-means cluster-based selection are used to select subsets containing between 1% and 20% of the file. Investigation of the numbers of bioactive molecules in the selected subsets suggest: that the MaxMin subsets are noticeably superior to the k-means subsets; that the property-based descriptors are marginally superior to the fragment-based descriptors; and that both approaches are noticeably superior to random selection

Depleted Uranium and Human Health

Persistent public anxiety about the use of depleted uranium munitions since the early 1990s has been underpinned by claims of serious health consequences for both veterans and exposed civilians, alike. Whatever grounds there may have seemed to be in the aftermath of the Gulf War have been thoroughly discredited by a series of reports from various independent and expert organisations, such as the World Health Organisation and the British Royal Society

Once despised now desired: innovative land use and management of multilayered Pumice Soils in the Taupo and Galatea areas, central North Island, New Zealand

The tour brings together innovative land use change and management associated with dairy farming, and land-based effluent disposal, on weakly weathered and multi-layered, glass-rich, Pumice Soils (Vitrands) in the Taupo and Galatea areas. These changes and their effects, together with environmental and sustainability issues, form a central theme of the trip. Four main stops are planned, two before lunch and two after: (1) plantation pine-to-dairy farm conversion and impacts, the Taupo eruption deposits (AD 232 ± 10) and the Taupo soil, at Tahorakuri; (2) overview of the application of secondary-treated wastewater and nitrogen leaching and uptake, Rotokawa; (3) a sequence of five Holocene tephras and buried soils, including Kaharoa eruption deposits (AD 1314 ± 12) and the Galatea soil, Smeith Farm, Murupara; and (4) enhancing pasture production on ‘new’ soils formed by excavating and mixing (‘flipping’) buried soil horizons (paleosols) on Smeith’s farm. During the trip − which helps mark Waikato University’s 50th anniversary − we will see a spectacular range of volcanic and fluvial landscapes and deposits, together with impacts of tectonism, as we traverse the famous Taupo Volcanic Zone ((TVZ) in the central volcanic region. Landforms and soils dominated by tephras (volcanic ash) become generally younger towards the loci of volcanic activity. Extensive areas of soils have been formed repeatedly from the fragmental eruptive products of the two most frequently active and productive rhyolite (silica-rich) volcanic centres known, namely Taupo and Okataina. Thus soil stratigraphy and upbuilding pedogenesis form a second theme on the trip. The first part of the guidebook thus contains sections including (i) volcanism and its products, (ii) Quaternary volcanism in TVZ including deposits erupted recently from Taupo and Tarawera volcanoes from which Pumice Soils have been formed, (iii) tephra-derived soils including Pumice Soils, their classification, special problems, and (low) fertility, (iv) allophane and its formation, and (v) the interplay between geological and pedological processes relating to tephras (upbuilding pedogenesis). The second part then comprises notes and illustrations pertaining to each stop (note that figure and table numbers are self-contained at each stop, or not used). Broad overviews of the region’s geology are covered by Leonard et al. (2010), and the soils are outlined by Rijkse and Guinto (2010) and S-map. Further compilations of data are available in tour guides by Lowe (2008) and Lowe et al. (2010)

Organisational Memetics?: Organisational Learning as a Selection Process

Companies are not only systems created and controlled by those who manage them but also self-organising entities that evolve through learning. Whereas an organism is a creation of natural replicators, genes, an organisation can be seen as a product of an alternative replicator, the meme or mental model, acting, like a gene, to preserve itself in an Evolutionary Stable System. The result is an organisation which self organises around a set of unspoken and unwritten rules and assumptions. Biological evolution is stimulated by environmental change and reproductive isolation; the process of punctuated equilibrium. Corporate innovation shows the same pattern. Innovations in products and processes occur in groups isolated from prevailing mental norms. Successful organic strains possess a genetic capability for adaptation. Organisations which wish to foster learning can develop an equivalent, mental capability. Unlike their biological counterparts they can exert conscious choice and puncture the memetic codes that seek to keep them stable; the mental models of individuals, and the strategies, paradigms and unwritten rules at the company level

Bridging the theory and practise gap in emergency services research: the case for a new journal

Purpose - The paper aims to provide the rationale underpinning this new journal in addressing the apparent gap and fragmented nature of the emergency services research, to introduce the papers in this inaugural issue and encourage readers and potential contributors to support the International Journal of Emergency Services (IJES). Design/methodology/approach - The paper introduces the new journal to outline the current "silos approach" which isolates the academic and practitioner community. It also outlines the editorial intentions for the journal linking to the theme and selected papers for the inaugural issue and future direction of travel. Findings- Emergency function resides with a host of agencies including the three "blue light" services (police fire and ambulance). IJES is an opportunity to publish up-to-date and original research contributions for the benefit of scholars, policy makers and practitioners in these areas, including the interface happening at national, regional and global level. Originality/value - Articulating the IJES vision in addressing the apparent gaps in the emergency services research including the theory-practise divide, the paper provides useful knowledge to potential readers who are interested but may have insufficient knowledge in the emergency services research. It also highlights some potential areas for research

Trapping of 27 bp - 8 kbp DNA and immobilization of thiol-modified DNA using dielectrophoresis

Dielectrophoretic trapping of six different DNA fragments, sizes varying from the 27 to 8416 bp, has been studied using confocal microscopy. The effect of the DNA length and the size of the constriction between nanoscale fingertip electrodes on the trapping efficiency have been investigated. Using finite element method simulations in conjunction with the analysis of the experimental data, the polarizabilities of the different size DNA fragments have been calculated for different frequencies. Also the immobilization of trapped hexanethiol- and DTPA-modified 140 nm long DNA to the end of gold nanoelectrodes was experimentally quantified and the observations were supported by density functional theory calculations.Comment: 17 pages (1 column version), 8 figure