Dasty3, a WEB framework for DAS

MOTIVATION: Dasty3 is a highly interactive and extensible Web-based framework. It provides a rich Application Programming Interface upon which it is possible to develop specialized clients capable of retrieving information from DAS sources as well as from data providers not using the DAS protocol. Dasty3 provides significant improvements on previous Web-based frameworks and is implemented using the 1.6 DAS specification. AVAILABILITY: Dasty3 is an open-source tool freely available at http://www.ebi.ac.uk/dasty/ under the terms of the GNU General public license. Source and documentation can be found at http://code.google.com/p/dasty/. CONTACT: hhe@ebi.ac.uk.     

A high-throughput processing service for retention time alignment of complex proteomics and metabolomics LC-MS data

Warp2D is a novel time alignment approach, which uses the overlapping peak volume of the reference and sample peak lists to correct misleading peak shifts. Here, we present an easy-to-use web interface for high-throughput Warp2D batch processing time alignment service using the Dutch Life Science Grid, reducing processing time from days to hours. This service provides the warping function, the sample chromatogram peak list with adjusted retention times and normalized quality scores based on the sum of overlapping peak volume of all peaks. Heat maps before and after time alignment are created from the arithmetic mean of the sum of overlapping peak area rearranged with hierarchical clustering, allowing the quality control of the time alignment procedure. Taverna workflow and command line tool are provided for remote processing of local user data. AVAILABILITY: online data processing service is available at http://www.nbpp.nl/warp2d.html. Taverna workflow is available at myExperiment with title '2D Time Alignment-Webservice and Workflow' at http://www.myexperiment.org/workflows/1283.html. Command line tool is available at http://www.nbpp.nl/Warp2D_commandline.zip. CONTACT: p.l.horvatovich@rug.nl SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.     

MPID-T2: a database for sequence-structure-function analyses of pMHC and TR/pMHC structures

Sequence-structure-function information is critical in understanding the mechanism of pMHC and TR/pMHC binding and recognition. A database for sequence-structure-function information on pMHC and TR/pMHC interactions, MHC-Peptide Interaction Database-TR version 2 (MPID-T2), is now available augmented with the latest PDB and IMGT/3Dstructure-DB data, advanced features and new parameters for the analysis of pMHC and TR/pMHC structures. AVAILABILITY: http://biolinfo.org/mpid-t2. CONTACT: shoba.ranganathan@mq.edu.au SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.     

Blast2GO: a universal tool for annotation, visualization and analysis in functional genomics research

SUMMARY: We present here Blast2GO (B2G), a research tool designed with the main purpose of enabling Gene Ontology (GO) based data mining on sequence data for which no GO annotation is yet available. B2G joints in one application GO annotation based on similarity searches with statistical analysis and highlighted visualization on directed acyclic graphs. This tool offers a suitable platform for functional genomics research in non-model species. B2G is an intuitive and interactive desktop application that allows monitoring and comprehension of the whole annotation and analysis process. AVAILABILITY: Blast2GO is freely available via Java Web Start at http://www.blast2go.de. SUPPLEMENTARY MATERIAL: http://www.blast2go.de -> Evaluation.     

Eigen-R2 for dissecting variation in high-dimensional studies

We provide a new statistical algorithm and software package called 'eigen-R(2)' for dissecting the variation of a high-dimensional biological dataset with respect to other measured variables of interest. We apply eigen-R(2) to two real-life examples and compare it with simply averaging R(2) over many features. AVAILABILITY: An R-package eigenR2 is available at http://www.genomine.org/eigenr2/ and will be made publicly available via Bioconductor.     

Matrix2png: a utility for visualizing matrix data

We describe a simple software tool, 'matrix2png', for creating color images of matrix data. Originally designed with the display of microarray data sets in mind, it is a general tool that can be used to make simple visualizations of matrices for use in figures, web pages, slide presentations and the like. It can also be used to generate images 'on the fly' in web applications. Both continuous-valued and discrete-valued (categorical) data sets can be displayed. Many options are available to the user, including the colors used, the display of row and column labels, and scale bars. In this note we describe some of matrix2png's features and describe some places it has been useful in the authors' work. AVAILABILITY: A simple web interface is available, and Unix binaries are available from http://microarray.cpmc.columbia.edu/matrix2png. Source code is available on request.     

KalignP: improved multiple sequence alignments using position specific gap penalties in Kalign2

SUMMARY: Kalign2 is one of the fastest and most accurate methods for multiple alignments. However, in contrast to other methods Kalign2 does not allow externally supplied position specific gap penalties. Here, we present a modification to Kalign2, KalignP, so that it accepts such penalties. Further, we show that KalignP using position specific gap penalties obtained from predicted secondary structures makes steady improvement over Kalign2 when tested on Balibase 3.0 as well as on a dataset derived from Pfam-A seed alignments. AVAILABILITY AND IMPLEMENTATION: KalignP is freely available at http://kalignp.cbr.su.se. The source code of KalignP is available under the GNU General Public License, Version 2 or later from the same website.     

A general computational model of mitochondrial metabolism in a whole organelle scale

SUMMARY: A computational tool for mitochondrial systems biology has been developed as a simulation model of E-Cell2, a publicly available simulation system. The general model consists of 58 enzymatic reactions and 117 metabolites, representing the respiratory chain, the TCA cycle, the fatty acid beta-oxidation and the inner-membrane transport system. It is based on previously published enzyme kinetics studies in the literature; we have successfully integrated and packaged them into a single large model. The model can be easily extended and modified so that mitochondrial biologists/physiologists can integrate their own models and evaluate them in the context of the whole organelle metabolism. AVAILABILITY: The mitochondrial model is bundled up with E-Cell2 simulation system, which can be downloaded from http://www.e-cell.org. CD-ROMs are also available and are distributed at major conferences. SUPPLEMENTARY INFORMATION: All the kinetic data are available via http://www.e-cell.org     

Improved structure, function and compatibility for CellProfiler: modular high-throughput image analysis software

There is a strong and growing need in the biology research community for accurate, automated image analysis. Here, we describe CellProfiler 2.0, which has been engineered to meet the needs of its growing user base. It is more robust and user friendly, with new algorithms and features to facilitate high-throughput work. ImageJ plugins can now be run within a CellProfiler pipeline. AVAILABILITY AND IMPLEMENTATION: CellProfiler 2.0 is free and open source, available at http://www.cellprofiler.org under the GPL v. 2 license. It is available as a packaged application for Macintosh OS X and Microsoft Windows and can be compiled for Linux. CONTACT: anne@broadinstitute.org SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.     

HideNseek, a post-genome approach to locate transgenes exemplified in Arabidopsis thaliana

SUMMARY: Determination of transgene location is essential for investigating the effects of position on transgene expression levels and facilitates cloning of the resident gene affected by insertion. Currently used PCR-based approaches for determination of transgene location are relatively complicated and often fail when the transgene is duplicated, rearranged or fragmented. HideNseek is a new bioinformatics tool that allows computation of transgene locations, provided that a suitable genomic restriction enzyme digestion profile is available. Since the new approach is not based on the terminal sequences of the transgene insert, it is less sensitive to transgene duplication, rearrangement or fragmentation. HideNseek has been tested experimentally and by in silico simulation. The experimental example provided here shows that this simple approach is feasible, permitting rapid location of transgenes with little bench work. AVAILABILITY: available on request from the authors. SUPPLEMENTARY DATA: HideNseek input and output examples, experimental procedures and figures showing experimental results are provided as supplementary files: Supplementary material 1, 2, 3 and Supplementary figures (Figs 1 and 2), respectively. Supplementary data is available at Bioinformatics online.     

秸秆还田下氮肥运筹对水稻各生育期土壤微生物群落结构的影响

运用磷脂脂肪酸(phospholipid fatty acid,PLFA)和Biolog方法,研究了秸秆不还田不施肥(CK)、秸秆还田+尿素1(N分配:麦收后∶水稻移栽前∶分蘖期∶孕穗期=0∶6∶2∶2,T₁)、秸秆还田+尿素2(N分配:麦收后∶水稻移栽前∶分蘖期∶孕穗期=3∶3∶2∶2,T₂)、秸秆还田+沼液+尿素(N分配:麦收后∶水稻移栽前∶分蘖期∶孕穗期=3(沼液)∶3(2沼液+1尿素)∶2(尿素)∶2(尿素),T₃) 4种氮肥运筹方式对水稻各生育期(分蘖期、孕穗期、成熟期)土壤微生物群落结构的影响。结果表明: 1)T₃处理显著提高了各生育期土壤中的有效氮含量,其中成熟期有效氮含量显著高于分蘖期和孕穗期;T₁～T₃处理的有效磷和速效钾含量在各生育期均高于CK,且分蘖期的含量高于孕穗期和成熟期;稻田各生育期与各处理的交互作用对土壤有效氮、有效磷、速效钾含量均有显著影响;2)T₃能提高稻田土壤中微生物碳源代谢强度,碳水化合物、氨基酸、聚合物、羧酸是稻田土壤微生物利用的主要碳源,稻田各生育期与各处理的交互作用对微生物利用碳水化合物和羧酸的能力有显著影响;3)T₂、T₃能显著提高土壤微生物生物量;T₂处理真菌/细菌比较高,以真菌为主导,更有利于稻田土壤生态系统的稳定。表明秸秆还田同步施用氮肥(尿素或沼液)能提高土壤微生物活性,改善土壤环境。     

LUCY2: an interactive DNA sequence quality trimming and vector removal tool

Lucy2 is a raw DNA sequence trimming and visualization tool based on the popular command-line Lucy1. Users can change parameters, trim multiple sequences and visualize the results within an integrated, easy-to-use graphical user interface. Lucy2 is designed specifically for non-programmers to use, and is currently available on Windows, Linux and MacOS X. Source code is also available for porting to the other platforms. AVAILABILITY: Lucy2 is distributed under the GNU General Public License and can be downloaded from www.complex.iastate.edu     

P2BAT: a massive parallel implementation of PBAT for genome-wide association studies in R

The software tool P2BAT provides a massive parallel and user friendly implementation of the PBAT-analysis tools for family-based association tests (FBATs) in large-scale studies, including genome-wide association studies with several thousand subjects. Built on the original PBAT-implementation of the Lange-Van Steen algorithm to bypass the multiple testing problem in family-based association studies, P2BAT integrates all PBAT-analysis tools for binary and complex traits into R and makes them accessible through a user-friendly GUI. The genome-wide analysis tools are fully automated and can be ran massively parallel directly through the GUI. P2BAT is fully documented and contains graphical output tools for time-to-onset analysis. P2BAT also features the ability to test for gene and environment/drug interaction. AVAILABILITY: The P2BAT package is available as the R package 'pbatR' which can be downloaded from http://cran.r-project.org/. The PBAT-software is available at http://www.biostat.harvard.edu/~clange/.     

BLAST2SRS,a web server for flexible retrieval of related protein sequences in the SWISS-PROT and SPTrEMBL databases

SRS (Sequence Retrieval System) is a widely used keyword search engine for querying biological databases. BLAST2 is the most widely used tool to query databases by sequence similarity search. These tools allow users to retrieve sequences by shared keyword or by shared similarity, with many public web servers available. However, with the increasingly large datasets available it is now quite common that a user is interested in some subset of homologous sequences but has no efficient way to restrict retrieval to that set. By allowing the user to control SRS from the BLAST output, BLAST2SRS (http://blast2srs.embl.de/) aims to meet this need. This server therefore combines the two ways to search sequence databases: similarity and keyword.     

MINS2: revisiting the molecular code for transmembrane-helix recognition by the Sec61 translocon

To be fully functional, membrane proteins should not only fold, but also get inserted into the membrane, which is mediated by the Sec61 translocon. Recent experimental studies have attempted to elucidate how the Sec61 translocon accomplishes this delicate task by measuring the translocon-mediated membrane insertion free energies of 357 systematically designed peptides. On the basis of this data set, we have developed MINS2, a novel sequence-based computational method for predicting the membrane insertion free energies of protein sequences. A benchmark analysis of MINS2 shows that MINS2 signi.cantly outperforms previously proposed methods. Importantly, the application of MINS2 to known membrane protein structures shows that a better prediction of membrane insertion free energies does not lead to a better prediction of transmembrane segments of polytopic membrane proteins. AVAILABILITY: A web server for MINS2 is publicly available at http://service.bioinformatik.uni-saarland.de/mins. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.     

ChemDB: a public database of small molecules and related chemoinformatics resources

MOTIVATION: The development of chemoinformatics has been hampered by the lack of large, publicly available, comprehensive repositories of molecules, in particular of small molecules. Small molecules play a fundamental role in organic chemistry and biology. They can be used as combinatorial building blocks for chemical synthesis, as molecular probes in chemical genomics and systems biology, and for the screening and discovery of new drugs and other useful compounds. RESULTS: We describe ChemDB, a public database of small molecules available on the Web. ChemDB is built using the digital catalogs of over a hundred vendors and other public sources and is annotated with information derived from these sources as well as from computational methods, such as predicted solubility and three-dimensional structure. It supports multiple molecular formats and is periodically updated, automatically whenever possible. The current version of the database contains approximately 4.1 million commercially available compounds and 8.2 million counting isomers. The database includes a user-friendly graphical interface, chemical reactions capabilities, as well as unique search capabilities. AVAILABILITY: Database and datasets are available on http://cdb.ics.uci.edu.     

Sequence to Structure (S2S): display, manipulate and interconnect RNA data from sequence to structure

SUMMARY: Efficient RNA sequence manipulations (such as multiple alignments) need to be constrained by rules of RNA structure folding. The structural knowledge has increased dramatically in the last years with the accumulation of several large RNA structures similar to those of the bacterial ribosome subunits. However, no tool in the RNA community provides an easy way to link and integrate progress made at the sequence level using the available three-dimensional information. Sequence to Structure (S2S) proposes a framework in which an user can easily display, manipulate and interconnect heterogeneous RNA data, such as multiple sequence alignments, secondary and tertiary structures. S2S has been implemented using the Java language and has been developed and tested under UNIX systems, such as Linux and MacOSX. AVAILABILITY: S2S is available at http://bioinformatics.org/S2S/.     

A simple and accurate method for generating co-dominant markers: an application of conformation-sensitive gel electrophoresis to linkage analysis in the silkworm

A simple and sensitive method for linkage analysis is described, which is based on conformation-sensitive gel electrophoresis (CSGE). Using urea-containing agarose gels or a commercially available polyacrylamide-derived matrix, 13 polymorphic markers were newly identified for known genes of the silkworm, Bombyx mori, which had been scored as monomorphic by PCR-RFLP analysis. This method for detecting polymorphisms is quite sensitive, and can be performed with inexpensive reagents and apparatus that is available in most molecular biology laboratories. Received: 19 November 1998 / Accepted: 2 March 1999