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

Design automation with the characteristics properties model and the property driven design for redesign

This paper presents a framework consisting of a mathematical model and an algorithm for representation, analysis and exploration of the design space in redesign problems. The framework develops and extends the existing formalism of the Characteristics Properties Model (CPM) and Property Driven Design (PDD). A platform independent quantitative model based on formal log-ic is presented to map the characteristics and properties, as well as the relations and dependencies between them, along with solution conditions. The model is based on generalization of existing mathematical design models and is support-ed by the development of an algorithm enabling property driven design. The re-sulting framework offers a rich and flexible syntax and vocabulary along with a mathematical and computational tool applicable to mechanical product design

Shape interpretation with design computing

How information is interpreted has significant impact on how it can be used. This is particularly important in design where information from a wide variety of sources is used in a wide variety of contexts and in a wide variety of ways. This paper is concerned with the information that is created, modified and analysed during design processes, specifically with the information that is represented in shapes. It investigates how design computing seeks to support these processes, and the difficulties that arise when it is necessary to consider alternative interpretations of shape. The aim is to establish the problem of shape interpretation as a general challenge for research in design computing, rather than a difficulty that is to be overcome within specific processes. Shape interpretations are common characteristics of several areas of enquiry in design computing. This paper reviews these, brings an integrated perspective and draws conclusions about how this underlying process can be supported

Computer-aided position planning of miniplates to treat facial bone defects

In this contribution, a software system for computer-aided position planning of miniplates to treat facial bone defects is proposed. The intra-operatively used bone plates have to be passively adapted on the underlying bone contours for adequate bone fragment stabilization. However, this procedure can lead to frequent intra-operatively performed material readjustments especially in complex surgical cases. Our approach is able to fit a selection of common implant models on the surgeon's desired position in a 3D computer model. This happens with respect to the surrounding anatomical structures, always including the possibility of adjusting both the direction and the position of the used osteosynthesis material. By using the proposed software, surgeons are able to pre-plan the out coming implant in its form and morphology with the aid of a computer-visualized model within a few minutes. Further, the resulting model can be stored in STL file format, the commonly used format for 3D printing. Using this technology, surgeons are able to print the virtual generated implant, or create an individually designed bending tool. This method leads to adapted osteosynthesis materials according to the surrounding anatomy and requires further a minimum amount of money and time.Comment: 19 pages, 13 Figures, 2 Table

Fast Isogeometric Boundary Element Method based on Independent Field Approximation

An isogeometric boundary element method for problems in elasticity is presented, which is based on an independent approximation for the geometry, traction and displacement field. This enables a flexible choice of refinement strategies, permits an efficient evaluation of geometry related information, a mixed collocation scheme which deals with discontinuous tractions along non-smooth boundaries and a significant reduction of the right hand side of the system of equations for common boundary conditions. All these benefits are achieved without any loss of accuracy compared to conventional isogeometric formulations. The system matrices are approximated by means of hierarchical matrices to reduce the computational complexity for large scale analysis. For the required geometrical bisection of the domain, a strategy for the evaluation of bounding boxes containing the supports of NURBS basis functions is presented. The versatility and accuracy of the proposed methodology is demonstrated by convergence studies showing optimal rates and real world examples in two and three dimensions.Comment: 32 pages, 27 figure