The Phyre2 web portal for protein modeling, prediction and analysis

Phyre2 is a suite of tools available on the web to predict and analyze protein structure, function and mutations. The focus of Phyre2 is to provide biologists with a simple and intuitive interface to state-of-the-art protein bioinformatics tools. Phyre2 replaces Phyre, the original version of the server for which we previously published a paper in Nature Protocols. In this updated protocol, we describe Phyre2, which uses advanced remote homology detection methods to build 3D models, predict ligand binding sites and analyze the effect of amino acid variants (e.g., nonsynonymous SNPs (nsSNPs)) for a user's protein sequence. Users are guided through results by a simple interface at a level of detail they determine. This protocol will guide users from submitting a protein sequence to interpreting the secondary and tertiary structure of their models, their domain composition and model quality. A range of additional available tools is described to find a protein structure in a genome, to submit large number of sequences at once and to automatically run weekly searches for proteins that are difficult to model. The server is available at http://www.sbg.bio.ic.ac.uk/phyre2. A typical structure prediction will be returned between 30 min and 2 h after submission

Updates in metabolomics tools and resources: 2014-2015

Data processing and interpretation represent the most challenging and time-consuming steps in high-throughput metabolomic experiments, regardless of the analytical platforms (MS or NMR spectroscopy based) used for data acquisition. Improved machinery in metabolomics generates increasingly complex datasets that create the need for more and better processing and analysis software and in silico approaches to understand the resulting data. However, a comprehensive source of information describing the utility of the most recently developed and released metabolomics resources—in the form of tools, software, and databases—is currently lacking. Thus, here we provide an overview of freely-available, and open-source, tools, algorithms, and frameworks to make both upcoming and established metabolomics researchers aware of the recent developments in an attempt to advance and facilitate data processing workflows in their metabolomics research. The major topics include tools and researches for data processing, data annotation, and data visualization in MS and NMR-based metabolomics. Most in this review described tools are dedicated to untargeted metabolomics workflows; however, some more specialist tools are described as well. All tools and resources described including their analytical and computational platform dependencies are summarized in an overview Table

A heuristic-based approach to code-smell detection

Encapsulation and data hiding are central tenets of the object oriented paradigm. Deciding what data and behaviour to form into a class and where to draw the line between its public and private details can make the difference between a class that is an understandable, flexible and reusable abstraction and one which is not. This decision is a difficult one and may easily result in poor encapsulation which can then have serious implications for a number of system qualities. It is often hard to identify such encapsulation problems within large software systems until they cause a maintenance problem (which is usually too late) and attempting to perform such analysis manually can also be tedious and error prone. Two of the common encapsulation problems that can arise as a consequence of this decomposition process are data classes and god classes. Typically, these two problems occur together – data classes are lacking in functionality that has typically been sucked into an over-complicated and domineering god class. This paper describes the architecture of a tool which automatically detects data and god classes that has been developed as a plug-in for the Eclipse IDE. The technique has been evaluated in a controlled study on two large open source systems which compare the tool results to similar work by Marinescu, who employs a metrics-based approach to detecting such features. The study provides some valuable insights into the strengths and weaknesses of the two approache

The INCF Digital Atlasing Program: Report on Digital Atlasing Standards in the Rodent Brain

The goal of the INCF Digital Atlasing Program is to provide the vision and direction necessary to make the rapidly growing collection of multidimensional data of the rodent brain (images, gene expression, etc.) widely accessible and usable to the international research community. This Digital Brain Atlasing Standards Task Force was formed in May 2008 to investigate the state of rodent brain digital atlasing, and formulate standards, guidelines, and policy recommendations.

Our first objective has been the preparation of a detailed document that includes the vision and specific description of an infrastructure, systems and methods capable of serving the scientific goals of the community, as well as practical issues for achieving
the goals. This report builds on the 1st INCF Workshop on Mouse and Rat Brain Digital Atlasing Systems (Boline et al., 2007, _Nature Preceedings_, doi:10.1038/npre.2007.1046.1) and includes a more detailed analysis of both the current state and desired state of digital atlasing along with specific recommendations for achieving these goals

The use of data-mining for the automatic formation of tactics

This paper discusses the usse of data-mining for the automatic formation of tactics. It was presented at the Workshop on Computer-Supported Mathematical Theory Development held at IJCAR in 2004. The aim of this project is to evaluate the applicability of data-mining techniques to the automatic formation of tactics from large corpuses of proofs. We data-mine information from large proof corpuses to find commonly occurring patterns. These patterns are then evolved into tactics using genetic programming techniques

Static Analysis for Extracting Permission Checks of a Large Scale Framework: The Challenges And Solutions for Analyzing Android

A common security architecture is based on the protection of certain resources by permission checks (used e.g., in Android and Blackberry). It has some limitations, for instance, when applications are granted more permissions than they actually need, which facilitates all kinds of malicious usage (e.g., through code injection). The analysis of permission-based framework requires a precise mapping between API methods of the framework and the permissions they require. In this paper, we show that naive static analysis fails miserably when applied with off-the-shelf components on the Android framework. We then present an advanced class-hierarchy and field-sensitive set of analyses to extract this mapping. Those static analyses are capable of analyzing the Android framework. They use novel domain specific optimizations dedicated to Android.Comment: IEEE Transactions on Software Engineering (2014). arXiv admin note: substantial text overlap with arXiv:1206.582