The classification of blood vessels into arterioles and venules is a fundamental step in the automatic investigation of retinal biomarkers for systemic diseases. In this paper, we present a novel technique for vessel classification on ultra-wide-field-of-view images of the retinal fundus acquired with a scanning laser ophthalmoscope. To the best of our knowledge, this is the first time that a fully automated artery/vein classification technique for this type of retinal imaging with no manual intervention has been presented. The proposed method exploits hand-crafted features based on local vessel intensity and vascular morphology to formulate a graph representation from which a globally optimal separation between the arterial and venular networks is computed by graph cut approach. The technique was tested on three different data sets (one publicly available and two local) and achieved an average classification accuracy of 0.883 in the largest data set.

Scanning laser ophthalmoscopes (SLOs) can be used for early detection of retinal diseases. With the advent of latest screening technology, the advantage of using SLO is its wide field of view, which can image a large part of the retina for better diagnosis of the retinal diseases. On the other hand, during the imaging process, artefacts such as eyelashes and eyelids are also imaged along with the retinal area. This brings a big challenge on how to exclude these artefacts. In this paper, we propose a novel approach to automatically extract out true retinal area from an SLO image based on image processing and machine learning approaches. To reduce the complexity of image processing tasks and provide a convenient primitive image pattern, we have grouped pixels into different regions based on the regional size and compactness, called superpixels. The framework then calculates image based features reflecting textural and structural information and classifies between retinal area and artefacts. The experimental evaluation results have shown good performance with an overall accuracy of 92%.

BACKGROUND: Manual annotation of enzymatic functions cannot keep up with automatic genome sequencing. In this work we explore the capacity of InterPro sequence signatures to automatically predict enzymatic function. RESULTS: We present EnzML, a multi-label classification method that can efficiently account also for proteins with multiple enzymatic functions: 50,000 in UniProt. EnzML was evaluated using a standard set of 300,747 proteins for which the manually curated Swiss-Prot and KEGG databases have agreeing Enzyme Commission (EC) annotations. EnzML achieved more than 98% subset accuracy (exact match of all correct Enzyme Commission classes of a protein) for the entire dataset and between 87 and 97% subset accuracy in reannotating eight entire proteomes: human, mouse, rat, mouse-ear cress, fruit fly, the S. pombe yeast, the E. coli bacterium and the M. jannaschii archaebacterium. To understand the role played by the dataset size, we compared the cross-evaluation results of smaller datasets, either constructed at random or from specific taxonomic domains such as archaea, bacteria, fungi, invertebrates, plants and vertebrates. The results were confirmed even when the redundancy in the dataset was reduced using UniRef100, UniRef90 or UniRef50 clusters. CONCLUSIONS: InterPro signatures are a compact and powerful attribute space for the prediction of enzymatic function. This representation makes multi-label machine learning feasible in reasonable time (30 minutes to train on 300,747 instances with 10,852 attributes and 2,201 class values) using the Mulan Binary Relevance Nearest Neighbours algorithm implementation (BR-kNN).

As the number of services and the size of data involved in workflows increases, centralized orchestration techniques are reaching the limits of scalability. When relying on web services without third-party data transfer, a standard orchestration model needs to pass all data through a centralized engine, which results in unnecessary data transfer and the engine to become a bottleneck to the execution of a workflow. As a solution, this paper presents and evaluates Circulate, an alternative service-oriented architecture which facilitates an orchestration model of central control in combination with a choreography model of optimized distributed data transport. Extensive performance analysis through the PlanetLab framework is conducted on a web service-based implementation over a range of Internet-scale configurations which mirror scientific workflow environments. Performance analysis concludes that our architecture's optimized model of data transport speeds up the execution time of workflows, consistently outperforms standard orchestration and scales with data and node size. Furthermore, Circulate is a less-intrusive solution as individual services do not have to be reconfigured in order to take part in a workflow.

MOTIVATION: Deciphering the regulatory and developmental mechanisms for multicellular organisms requires detailed knowledge of gene interactions and gene expressions. The availability of large datasets with both spatial and ontological annotation of the spatio-temporal patterns of gene expression in mouse embryo provides a powerful resource to discover the biological function of embryo organization. Ontological annotation of gene expressions consists of labelling images with terms from the anatomy ontology for mouse development. If the spatial genes of an anatomical component are expressed in an image, the image is then tagged with a term of that anatomical component. The current annotation is done manually by domain experts, which is both time consuming and costly. In addition, the level of detail is variable, and inevitably errors arise from the tedious nature of the task. In this article, we present a new method to automatically identify and annotate gene expression patterns in the mouse embryo with anatomical terms. RESULTS: The method takes images from in situ hybridization studies and the ontology for the developing mouse embryo, it then combines machine learning and image processing techniques to produce classifiers that automatically identify and annotate gene expression patterns in these images. We evaluate our method on image data from the EURExpress study, where we use it to automatically classify nine anatomical terms: humerus, handplate, fibula, tibia, femur, ribs, petrous part, scapula and head mesenchyme. The accuracy of our method lies between 70% and 80% with few exceptions. We show that other known methods have lower classification performance than ours. We have investigated the images misclassified by our method and found several cases where the original annotation was not correct. This shows our method is robust against this kind of noise. AVAILABILITY: The annotation result and the experimental dataset in the article can be freely accessed at http://www2.docm.mmu.ac.uk/STAFF/L.Han/geneannotation/. CONTACT: [email protected] SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

BACKGROUND: Parallel T-Coffee (PTC) was the first parallel implementation of the T-Coffee multiple sequence alignment tool. It is based on MPI and RMA mechanisms. Its purpose is to reduce the execution time of the large-scale sequence alignments. It can be run on distributed memory clusters allowing users to align data sets consisting of hundreds of proteins within a reasonable time. However, most of the potential users of this tool are not familiar with the use of grids or supercomputers. RESULTS: In this paper we show how PTC can be easily deployed and controlled on a super computer architecture using a web portal developed using Rapid. Rapid is a tool for efficiently generating standardized portlets for a wide range of applications and the approach described here is generic enough to be applied to other applications, or to deploy PTC on different HPC environments. CONCLUSIONS: The PTC portal allows users to upload a large number of sequences to be aligned by the parallel version of TC that cannot be aligned by a single machine due to memory and execution time constraints. The web portal provides a user-friendly solution.

Abstract The topic ‘Portals for life sciences’ includes various research fields, on the one hand many different topics out of life sciences, e.g. mass spectrometry, on the other hand portal technologies and different aspects of computer science, such as usability of user interfaces and security of systems. The main aspect about portals is to simplify the user's interaction with computational resources that are concerted to a supported application domain. Copyright © 2010 John Wiley & Sons, Ltd.

Abstract Scientific gateways in the form of web portals are becoming the popular approach to share knowledge and resources around a topic in a community of researchers. Unfortunately, the development of web portals is expensive and requires specialists skills. Commercial and more generic web portals have a much larger user base and can afford this kind of development. Here we present two solutions that address this problem in the area of portals for scientific computing; both take the same approach. The whole process of designing, delivering and maintaining a portal can be made more cost‐effective by generating a portal from a description rather than programming in the traditional sense. We show four successful use cases to show how this process works and the results it can deliver. Copyright © 2010 John Wiley & Sons, Ltd.

Proteomics, the study of all the proteins contained in a particular sample, e.g., a cell, is a key technology in current biomedical research. The complexity and volume of proteomics data sets produced by mass spectrometric methods clearly suggests the use of grid-based high-performance computing for analysis. TOPP and OpenMS are open-source packages for proteomics data analysis, however, they do not provide support for Grid computing. In this work we present a portal interface for high-throughput data analysis with TOPP. The portal is based on Rapid, a tool for efficiently generating standardized port lets for a wide range of applications. The web-based interface allows the creation and editing of user-defined pipelines and their execution and monitoring on a Grid infrastructure. The portal also supports several file transfer protocols for data staging. It thus provides a simple and complete solution to high-throughput proteomics data analysis for inexperienced users through a convenient portal interface.

Modern scientific collaborations have opened up the opportunity of solving complex problems that involve multi-disciplinary expertise and large-scale computational experiments. These experiments usually involve large amounts of data that are located in distributed data repositories running various software systems, and managed by different organisations. A common strategy to make the experiments more manageable is executing the processing steps as a workflow. In this paper, we look into the implementation of fine-grained data-flow between computational elements in a scientific workflow as streams. We model the distributed computation as a directed acyclic graph where the nodes represent the processing elements that incrementally implement specific subtasks. The processing elements are connected in a pipelined streaming manner, which allows task executions to overlap. We further optimise the execution by splitting pipelines across processes and by introducing extra parallel streams. We identify performance metrics and design a measurement tool to evaluate each enactment. We conducted experiments to evaluate our optimisation strategies with a real world problem in the Life Sciences---EURExpress-II. The paper presents our distributed data-handling model, the optimisation and instrumentation strategies and the evaluation experiments. We demonstrate linear speed up and argue that this use of data-streaming to enable both overlapped pipeline and parallelised enactment is a generally applicable optimisation strategy.

Within the context of the EU design study developmental gene expression map, we identify a set of challenges when facilitating collaborative research on early human embryo development. These challenges bring forth requirements, for which we have identified solutions and technology. We summarise our solutions and demonstrate how they integrate to form an e-infrastructure to support collaborative research in this area of developmental biology.

In this study, we apply a methodology for rapid development of portlets for scientific computing to the domain of computational chemistry. We report results in terms of the portals delivered, the changes made to our methodology and the experience gained in terms of interaction with domain-specialists. Our major contributions are: several web portals for teaching and research in computational chemistry; a successful transition to having our development tool used by the domain specialist as opposed by us, the developers; and an updated version of our methodology and technology for rapid development of portlets for computational science, which is free for anyone to pick up and use.

When orchestrating data-centric workflows as are commonly found in the sciences, centralised servers can become a bottleneck to the performance of a workflow; output from service invocations are normally transferred via a centralised orchestration engine, when they should be passed directly to where they are needed at the next service in the workflow. To address this performance bottleneck, this paper presents a lightweight hybrid workflow architecture and concrete API, based on a centralised control flow, distributed data flow model. Our architecture maintains the robustness and simplicity of centralised orchestration, but facilitates choreography by allowing services to exchange data directly with one another, reducing data that needs to be transferred through a centralised server. Furthermore our architecture is standards compliment, flexible and is a non-disruptive solution; service definitions do not have to be altered prior to enactment.

Efficiently executing large-scale, data-intensive workflows such as Montage must take into account the volume and pattern of communication. When orchestrating data-centric workflows, centralised servers common to standard workflow systems can become a bottleneck to performance. However, standards-based workflow systems that rely on centralisation, e.g., Web service based frameworks, have many other benefits such as a wide user base and sustained support.

We consider the Bounded Diameter Minimum Spanning Tree problem and describe four neighbourhood searches for it. They are used as local improvement strategies within a variable neighbourhood search (VNS), an evolutionary algorithm (EA) utilising a new encoding of solutions, and an ant colony optimisation (ACO). We compare the performance in terms of effectiveness between these three hybrid methods on a suite of popular benchmark instances, which contains instances too large to solve by current exact methods. Our results show that the EA and the ACO outperform the VNS on almost all used benchmark instances. Furthermore, the ACO yields most of the time better solutions than the EA in long-term runs, whereas the EA dominates when the computation time is strongly restricted.

This paper demonstrates how evolutionary computation can be used to acquire difficult to solve combinatorial problem instances. As a result of this technique, the corresponding algorithms used to solve these instances are stress-tested. The technique is applied in three important domains of combinatorial optimisation, binary constraint satisfaction, Boolean satisfiability, and the travelling salesman problem. The problem instances acquired through this technique are more difficult than the ones found in popular benchmarks. In this paper, these evolved instances are analysed with the aim to explain their difficulty in terms of structural properties, thereby exposing the weaknesses of corresponding algorithms.

This paper proposes an evolutionary approach for the composition of solutions in an incremental way. The approach is based on the metaphor of transitions in complexity discussed in the context of evolutionary biology. Partially defined solutions interact and evolve into aggregations until a full solution for the problem at hand is found. The impact of the initial population on the outcome and the dynamics of the process is evaluated using the domain of binary constraint satisfaction problems.

This paper proposes an incremental approach for building solutions using evolutionary computation. It presents a simple evolutionary model called a Transition model in which partial solutions are constructed that interact to provide larger solutions. An evolutionary process is used to merge these partial solutions into a full solution for the problem at hand. The paper provides a preliminary study on the evolutionary dynamics of this model as well as an empirical comparison with other evolutionary techniques on binary constraint satisfaction.

We present a study on the difficulty of solving binary constraint satisfaction problems where an evolutionary algorithm is used to explore the space of problem instances. By directly altering the structure of problem instances and by evaluating the effort it takes to solve them using a complete algorithm we show that the evolutionary algorithm is able to detect problem instances that are harder to solve than those produced with conventional methods. Results from the search of the evolutionary algorithm confirm conjectures about where the most difficult to solve problem instances can be found with respect to the tightness.

Constraint handling is not straightforward in evolutionary algorithms (EAs) since the usual search operators, mutation and recombination, are 'blind' to constraints. Nevertheless, the issue is highly relevant, for many challenging problems involve constraints. Over the last decade, numerous EAs for solving constraint satisfaction problems (CSP) have been introduced and studied on various problems. The diversity of approaches and the variety of problems used to study the resulting algorithms prevents a fair and accurate comparison of these algorithms. This paper aligns related work by presenting a concise overview and an extensive performance comparison of all these EAs on a systematically generated test suite of random binary CSPs. The random problem instance generator is based on a theoretical model that fixes deficiencies of models and respective generators that have been formerly used in the evolutionary computing field.