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

Subgraph spotting in graph representations of comic book images

This is the author accepted manuscript. The final version is available from Elsevier via the DOI in this record Graph-based representations are the most powerful data structures for extracting, representing and preserving the structural information of underlying data. Subgraph spotting is an interesting research problem, especially for studying and investigating the structural information based content-based image retrieval (CBIR) and query by example (QBE) in image databases. In this paper we address the problem of lack of freely available ground-truthed datasets for subgraph spotting and present a new dataset for subgraph spotting in graph representations of comic book images (SSGCI) with its ground-truth and evaluation protocol. Experimental results of two state-of-the-art methods of subgraph spotting are presented on the new SSGCI dataset.University of La Rochelle (France

VeRNAl: Mining RNA Structures for Fuzzy Base Pairing Network Motifs

RNA 3D motifs are recurrent substructures, modelled as networks of base pair interactions, which are crucial for understanding structure-function relationships. The task of automatically identifying such motifs is computationally hard, and remains a key challenge in the field of RNA structural biology and network analysis. State of the art methods solve special cases of the motif problem by constraining the structural variability in occurrences of a motif, and narrowing the substructure search space. Here, we relax these constraints by posing the motif finding problem as a graph representation learning and clustering task. This framing takes advantage of the continuous nature of graph representations to model the flexibility and variability of RNA motifs in an efficient manner. We propose a set of node similarity functions, clustering methods, and motif construction algorithms to recover flexible RNA motifs. Our tool, VeRNAl can be easily customized by users to desired levels of motif flexibility, abundance and size. We show that VeRNAl is able to retrieve and expand known classes of motifs, as well as to propose novel motifs

Geometric, Feature-based and Graph-based Approaches for the Structural Analysis of Protein Binding Sites : Novel Methods and Computational Analysis

In this thesis, protein binding sites are considered. To enable the extraction of information from the space of protein binding sites, these binding sites must be mapped onto a mathematical space. This can be done by mapping binding sites onto vectors, graphs or point clouds. To finally enable a structure on the mathematical space, a distance measure is required, which is introduced in this thesis. This distance measure eventually can be used to extract information by means of data mining techniques

Frequent Graph Discovery : application to Line Drawing Document Images

In this paper a sequence of steps is applied to a graph representation of line drawings using concepts from data mining. This process finds frequent subgraphs and then association rules between these subgraphs. The distant aim is the automatic discovery of symbols and their relations, which are parts of the document model. The main outcome of our work is firstly an algorithm that finds frequent subgraphs in a single graph setting and secondly a modality to find rules and meta-rules between the discovered subgraphs. The searched structures are closed [1] and disjunct subgraphs. One aim of this study is to use the discovered symbols for classification and indexation of document images when a supervised approach is not at hand. The relations found between symbols can be used in segmentation of noisy and occluded document images. The results show that this approach is suitable for patterns, symbols or relation discovery

Frequent Graph Discovery: Application to Line Drawing Document Images

International audienceIn this paper a sequence of steps is applied to a graph representation of line drawings using concepts from data mining. This process finds frequent subgraphs and then association rules between these subgraphs. The distant aim is the automatic discovery of symbols and their relations, which are parts of the document model. The main outcome of our work is firstly an algorithm that finds frequent subgraphs in a single graph setting and secondly a modality to find rules and meta-rules between the discovered subgraphs. The searched structures are closed [1] and disjunct subgraphs. One aim of this study is to use the discovered symbols for classification and indexation of document images when a supervised approach is not at hand. The relations found between symbols can be used in segmentation of noisy and occluded document images. The results show that this approach is suitable for patterns, symbols or relation discovery

Graph-Based Approaches to Protein StructureComparison - From Local to Global Similarity

The comparative analysis of protein structure data is a central aspect of structural bioinformatics. Drawing upon structural information allows the inference of function for unknown proteins even in cases where no apparent homology can be found on the sequence level. Regarding the function of an enzyme, the overall fold topology might less important than the specific structural conformation of the catalytic site or the surface region of a protein, where the interaction with other molecules, such as binding partners, substrates and ligands occurs. Thus, a comparison of these regions is especially interesting for functional inference, since structural constraints imposed by the demands of the catalyzed biochemical function make them more likely to exhibit structural similarity. Moreover, the comparative analysis of protein binding sites is of special interest in pharmaceutical chemistry, in order to predict cross-reactivities and gain a deeper understanding of the catalysis mechanism. From an algorithmic point of view, the comparison of structured data, or, more generally, complex objects, can be attempted based on different methodological principles. Global methods aim at comparing structures as a whole, while local methods transfer the problem to multiple comparisons of local substructures. In the context of protein structure analysis, it is not a priori clear, which strategy is more suitable. In this thesis, several conceptually different algorithmic approaches have been developed, based on local, global and semi-global strategies, for the task of comparing protein structure data, more specifically protein binding pockets. The use of graphs for the modeling of protein structure data has a long standing tradition in structural bioinformatics. Recently, graphs have been used to model the geometric constraints of protein binding sites. The algorithms developed in this thesis are based on this modeling concept, hence, from a computer scientist's point of view, they can also be regarded as global, local and semi-global approaches to graph comparison. The developed algorithms were mainly designed on the premise to allow for a more approximate comparison of protein binding sites, in order to account for the molecular flexibility of the protein structures. A main motivation was to allow for the detection of more remote similarities, which are not apparent by using more rigid methods. Subsequently, the developed approaches were applied to different problems typically encountered in the field of structural bioinformatics in order to assess and compare their performance and suitability for different problems. Each of the approaches developed during this work was capable of improving upon the performance of existing methods in the field. Another major aspect in the experiments was the question, which methodological concept, local, global or a combination of both, offers the most benefits for the specific task of protein binding site comparison, a question that is addressed throughout this thesis

Shape Retrieval Methods for Architectural 3D Models

This thesis introduces new methods for content-based retrieval of architecture-related 3D models. We thereby consider two different overall types of architectural 3D models. The first type consists of context objects that are used for detailed design and decoration of 3D building model drafts. This includes e.g. furnishing for interior design or barriers and fences for forming the exterior environment. The second type consists of actual building models. To enable efficient content-based retrieval for both model types that is tailored to the user requirements of the architectural domain, type-specific algorithms must be developed. On the one hand, context objects like furnishing that provide similar functions (e.g. seating furniture) often share a similar shape. Nevertheless they might be considered to belong to different object classes from an architectural point of view (e.g. armchair, elbow chair, swivel chair). The differentiation is due to small geometric details and is sometimes only obvious to an expert from the domain. Building models on the other hand are often distinguished according to the underlying floor- and room plans. Topological floor plan properties for example serve as a starting point for telling apart residential and commercial buildings. The first contribution of this thesis is a new meta descriptor for 3D retrieval that combines different types of local shape descriptors using a supervised learning approach. The approach enables the differentiation of object classes according to small geometric details and at the same time integrates expert knowledge from the field of architecture. We evaluate our approach using a database containing arbitrary 3D models as well as on one that only consists of models from the architectural domain. We then further extend our approach by adding a sophisticated shape descriptor localization strategy. Additionally, we exploit knowledge about the spatial relationship of object components to further enhance the retrieval performance. In the second part of the thesis we introduce attributed room connectivity graphs (RCGs) as a means to characterize a 3D building model according to the structure of its underlying floor plans. We first describe how RCGs are inferred from a given building model and discuss how substructures of this graph can be queried efficiently. We then introduce a new descriptor denoted as Bag-of-Attributed-Subgraphs that transforms attributed graphs into a vector-based representation using subgraph embeddings. We finally evaluate the retrieval performance of this new method on a database consisting of building models with different floor plan types. All methods presented in this thesis are aimed at an as automated as possible workflow for indexing and retrieval such that only minimum human interaction is required. Accordingly, only polygon soups are required as inputs which do not need to be manually repaired or structured. Human effort is only needed for offline groundtruth generation to enable supervised learning and for providing information about the orientation of building models and the unit of measurement used for modeling

An efficient algorithm for discovering frequent subgraphs

Abstract — Over the years, frequent itemset discovery algorithms have been used to find interesting patterns in various application areas. However, as data mining techniques are being increasingly applied to non-traditional domains, existing frequent pattern discovery approach cannot be used. This is because the transaction framework that is assumed by these algorithms cannot be used to effectively model the datasets in these domains. An alternate way of modeling the objects in these datasets is to represent them using graphs. Within that model, one way of formulating the frequent pattern discovery problem is as that of discovering subgraphs that occur frequently over the entire set of graphs. In this paper we present a computationally efficient algorithm, called FSG, for finding all frequent subgraphs in large graph datasets. We experimentally evaluate the performance of FSG using a variety of real and synthetic datasets. Our results show that despite the underlying complexity associated with frequent subgraph discovery, FSG is effective in finding all frequently occurring subgraphs in datasets containing over 200,000 graph transactions and scales linearly with respect to the size of the dataset. Index Terms — Data mining, scientific datasets, frequent pattern discovery, chemical compound datasets