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At least 289 records · Page 16Linked to original sources
PubMed1997

ANLIZE: a molecular mechanics force field visualization tool and its application to 18-crown-6.

We describe a software tool that allows one to visualize and analyze the importance of each individual steric interaction in a molecular mechanics force field. ANLIZE is presently implemented for the Dreiding force field for use with the Cerius2 software package, but could be implemented in any molecular mechanics package with a graphical user interface. ANLIZE calculates individual interactions in the force field, sorts them by size, and displays them in several ways from a menu of choices. This allows the user to scan through selected interactions to visualize which interactions are the primary determinants of preferred conformations. The features of ANLIZE are illustrated using 18-crown-6 as an example, and the factors governing conformational preference in 18-crown-6 are demonstrated. Users of molecular mechanics packages are encouraged to demand this functionality from commercial software producers.

Crown Ethers↗
PubMed2005

A novel algorithm and web-based tool for comparing two alternative phylogenetic trees.

SUMMARY: We describe an algorithm and software tool for comparing alternative phylogenetic trees. The main application of the software is to compare phylogenies obtained using different phylogenetic methods for some fixed set of species or obtained using different gene sequences from those species. The algorithm pairs up each branch in one phylogeny with a matching branch in the second phylogeny and finds the optimum 1-to-1 map between branches in the two trees in terms of a topological score. The software enables the user to explore the corresponding mapping between the phylogenies interactively, and clearly highlights those parts of the trees that differ, both in terms of topology and branch length. AVAILABILITY: The software is implemented as a Java applet at http://www.mrc-bsu.cam.ac.uk/personal/thomas/phylo_comparison/comparison_page.html. It is also available on request from the authors.

Algorithms↗
PubMed2003

An integrated research tool for X-ray imaging simulation.

This paper presents a software simulation package of the entire X-ray projection radiography process including beam generation, absorber structure and composition, irradiation set up, radiation transport through the absorbing medium, image formation and dose calculation. Phantoms are created as composite objects from geometrical or voxelized primitives and can be subjected to simulated irradiation process. The acquired projection images represent the two-dimensional spatial distribution of the energy absorbed in the detector and are formed at any geometry, taking into account energy spectrum, beam geometry and detector response. This software tool is the evolution of a previously presented system, with new functionalities, user interface and an expanded range of applications. This has been achieved mainly by the use of combinatorial geometry for phantom design and the implementation of a Monte Carlo code for the simulation of the radiation interaction at the absorber and the detector.

Computer Simulation↗
PubMed2001

Bioinformatics in medical practice: what is necessary for a hospital?

Building bioinformatic facilities for a university hospital is pretty similar to using standardized building blocks to construct a house. Starting with the intention to built a dwelling house, a factory or just a shelter the architect draws a construction plan and determines the material to be used. In general, the building is then constructed by the workmen following exactly the plan. However, for particular reasons, minor alterations may be needed to improve the construction of the building. Here we use the metaphor of constructing a "bio-informatics building" to describe the steps needed to support the daily tasks of a university hospital medical microbiology department which uses genomic methods quite extensively for pathogen identification. Today the Giessen "bioinformatics building" is not yet complete but we have been able to lay solid foundations and erect the ground floor which is functional already. Using a combination of standard tools, internet accessible genomic databases and some own software tools we can support genome sequencing from the raw sequence to pathogen identification.

Computational Biology↗
PubMed2005

Increased power of microarray analysis by use of an algorithm based on a multivariate procedure.

MOTIVATION: The power of microarray analyses to detect differential gene expression strongly depends on the statistical and bioinformatical approaches used for data analysis. Moreover, the simultaneous testing of tens of thousands of genes for differential expression raises the 'multiple testing problem', increasing the probability of obtaining false positive test results. To achieve more reliable results, it is, therefore, necessary to apply adjustment procedures to restrict the family-wise type I error rate (FWE) or the false discovery rate. However, for the biologist the statistical power of such procedures often remains abstract, unless validated by an alternative experimental approach. RESULTS: In the present study, we discuss a multiplicity adjustment procedure applied to classical univariate as well as to recently proposed multivariate gene-expression scores. All procedures strictly control the FWE. We demonstrate that the use of multivariate scores leads to a more efficient identification of differentially expressed genes than the widely used MAS5 approach provided by the Affymetrix software tools (Affymetrix Microarray Suite 5 or GeneChip Operating Software). The practical importance of this finding is successfully validated using real time quantitative PCR and data from spike-in experiments. AVAILABILITY: The R-code of the statistical routines can be obtained from the corresponding author. CONTACT: Schuster@imise.uni-leipzig.de

Algorithms↗
PubMed2002

A modern tool for classical plant growth analysis.

We present an all-inclusive software tool for dealing with the essential core of mathematical and statistical calculations in plant growth analysis. The tool calculates up to six of the most fundamental growth parameters according to a purely 'classical' approach across one harvest-interval. All of the estimates carry standard errors and 95 % confidence limits. The tool is written in Microsoft Excel 2000 and is available free of charge for use in teaching and research from www.aob.oupjournals.org article supplementary data.

Algorithms↗
PubMed2004

GeneSyn: a tool for detecting conserved gene order across genomes.

UNLABELLED: GeneSyn is a software tool that allows automatic detection of conserved gene order from annotated genomes. AVAILABILITY: Available free of charge for Unix/Linux/Cygwin platforms at ftp://159.149.110.11/pub/GeneSyn_1.0/ SUPPLEMENTARY INFORMATION: ftp://159.149.110.11/pub/GeneSyn_1.0/

Algorithms↗
PubMed2003

MolSpace: a computer desktop tool for visualization of massive molecular data.

The authors have developed a software tool, MolSpace, to visualize massive molecular datasets. MolSpace can project a set of massive multivariate data onto a visual space (two- or three-dimensional space) by means of principal component analysis. MolSpace allows users not only to draw a scatter diagram of the data but also to display their two- or three-dimensional molecular structures as the objects in that space. With a probe (a molecular object) the user can navigate vast data spaces, thus facilitating understanding of the data structure. In addition, partial space searching is also available that is based on similarity searching techniques. It is possible to interrogate a three-dimensional structure of a chemical compound that corresponds to each object on the space in real time. The detail of the system is discussed with an illustrative example.

Apomorphine↗
PubMedDate not supplied

Towards design and comparison of World Wide Web-accessible myocardial two-dimensional gel electrophoresis protein databases.

In addition to the recently published HEART-2DPAGE--a myocardial World Wide Web-accessible 2-DE gel protein database--the usage and installation of software tools are described with regard to the hard- and software environments. Further, access to the HEART-2DPAGE from other two-dimensional electrophoresis (2-DE) databases using name or accession code of a protein is now available. Moreover, database images, published in the myocardial HSC-2DPAGE and HEART-2DPAGE databases are compared. Using the warping tool of the common image processing system Khoros the database images are matched and added in order to visualize the effects of warping. The application of such image processing tools is aimed at improving the comparability of protein spot patterns of different gel images available through the net.

Computer Communication Networks↗
PubMed2003

Regulatory sequence analysis tools.

The web resource Regulatory Sequence Analysis Tools (RSAT) (http://rsat.ulb.ac.be/rsat) offers a collection of software tools dedicated to the prediction of regulatory sites in non-coding DNA sequences. These tools include sequence retrieval, pattern discovery, pattern matching, genome-scale pattern matching, feature-map drawing, random sequence generation and other utilities. Alternative formats are supported for the representation of regulatory motifs (strings or position-specific scoring matrices) and several algorithms are proposed for pattern discovery. RSAT currently holds >100 fully sequenced genomes and these data are regularly updated from GenBank.

5' Flanking Region↗
PubMed2006

MannDB - a microbial database of automated protein sequence analyses and evidence integration for protein characterization.

BACKGROUND: MannDB was created to meet a need for rapid, comprehensive automated protein sequence analyses to support selection of proteins suitable as targets for driving the development of reagents for pathogen or protein toxin detection. Because a large number of open-source tools were needed, it was necessary to produce a software system to scale the computations for whole-proteome analysis. Thus, we built a fully automated system for executing software tools and for storage, integration, and display of automated protein sequence analysis and annotation data. DESCRIPTION: MannDB is a relational database that organizes data resulting from fully automated, high-throughput protein-sequence analyses using open-source tools. Types of analyses provided include predictions of cleavage, chemical properties, classification, features, functional assignment, post-translational modifications, motifs, antigenicity, and secondary structure. Proteomes (lists of hypothetical and known proteins) are downloaded and parsed from Genbank and then inserted into MannDB, and annotations from SwissProt are downloaded when identifiers are found in the Genbank entry or when identical sequences are identified. Currently 36 open-source tools are run against MannDB protein sequences either on local systems or by means of batch submission to external servers. In addition, BLAST against protein entries in MvirDB, our database of microbial virulence factors, is performed. A web client browser enables viewing of computational results and downloaded annotations, and a query tool enables structured and free-text search capabilities. When available, links to external databases, including MvirDB, are provided. MannDB contains whole-proteome analyses for at least one representative organism from each category of biological threat organism listed by APHIS, CDC, HHS, NIAID, USDA, USFDA, and WHO. CONCLUSION: MannDB comprises a large number of genomes and comprehensive protein sequence analyses representing organisms listed as high-priority agents on the websites of several governmental organizations concerned with bio-terrorism. MannDB provides the user with a BLAST interface for comparison of native and non-native sequences and a query tool for conveniently selecting proteins of interest. In addition, the user has access to a web-based browser that compiles comprehensive and extensive reports. Access to MannDB is freely available at http://manndb.llnl.gov/.

Algorithms↗
PubMed2005

ALOHOMORA: a tool for linkage analysis using 10K SNP array data.

SUMMARY: ALOHOMORA is a software tool designed to facilitate genome-wide linkage studies performed with high-density single nucleotide polymorphism (SNP) marker panels such as the Affymetrix GeneChip(R) Human Mapping 10K Array. Genotype data are converted into appropriate formats for a number of common linkage programs and subjected to standard quality control routines before linkage runs are started. ALOHOMORA is written in Perl and may be used to perform state-of-the-art linkage scans in small and large families with any genetic model. Options for using different genetic maps or ethnicity-specific allele frequencies are implemented. Graphic outputs of whole-genome multipoint LOD score values are provided for the entire dataset as well as for individual families. AVAILABILITY: ALOHOMORA is available free of charge for non-commercial research institutions. For more details, see http://gmc.mdc-berlin.de/alohomora/

Algorithms↗
PubMed2002

Ingeneue: a versatile tool for reconstituting genetic networks, with examples from the segment polarity network.

Here we describe a software tool for synthesizing molecular genetic data into models of genetic networks. Our software program Ingeneue, written in Java, lets the user quickly turn a map of a genetic network into a dynamical model consisting of a set of ordinary differential equations. We developed Ingeneue as part of an ongoing effort to explore the design and evolvability of genetic networks. Ingeneue has three principal advantages over other available mathematical software: it automates instantiation of the same network model in each cell in a 2-D sheet of cells; it constructs model equations from pre-made building blocks corresponding to common biochemical processes; and it automates searches through parameter space, sensitivity analyses, and other common tasks. Here we discuss the structure of the software and some of the issues we have dealt with. We conclude with some examples of results we have achieved with Ingeneue for the Drosophila segment polarity network.

Animals↗
PubMed2005

ProtoMatch: a tool for analyzing high-density, sequential eye gaze and cursor protocols.

ProtoMatch is a software tool for integrating and analyzing fixed-location and movement eye gaze and cursor data. It provides a comprehensive collection of protocol analysis tools that support sequential data analyses for eye fixations and scanpaths as well as for cursor "fixations" (dwells at one location) and "cursorpaths" (movements between locations). ProtoMatch is modularized software that integrates both eye gaze and cursor protocols into a unified stream of data and provides an assortment of filters and analyses. ProtoMatch subsumes basic analyses (i.e., fixation duration, number of fixations, etc.) and introduces a method of objectively computing the similarity between scanpaths or cursorpaths using sequence alignment. The combination of filters, basic analyses, and sequence alignment in ProtoMatch provides researchers with a versatile system for performing both confirmatory and exploratory sequential data analyses (Sanderson & Fisher, 1994).

Eye Movements↗
PubMed1994

MUSE--a new tool for interactive image analysis and segmentation based on multivariate statistics.

MUSE--a new software tool for the interactive exploration of multivariate images and the development of image segmentation methods has been designed, implemented, and tested in a number of real application projects. The multivariate statistical classification and projection methods in MUSE can be used not only to analyze multispectral images but also, in special cases, multitemporal images and volume images. Additionally MUSE can be applied to normal greyscale images provided they are made multivariate through an initial processing step. This step may consist in the application of filters designed to enhance any existing texture differences between different regions in the images. MUSE has been successfully applied to medical images (color photographs, MR, PET, SPECT) as well as to satellite images (Landsat TM).

Diagnostic Imaging↗
PubMed1999

Motifer, a search tool for finding amino acid sequence patterns from nucleotide sequence databases.

Motifer is a software tool able to find directly in nucleotide databases very distant homologues to an amino acid query sequence. It focuses searches on a specific amino acid pattern, scoring the matching and intervening residues as specified by the user. The program has been developed for searching databases of expressed sequence tags (ESTs), but it is also well suited to search genomic sequences. The query sequence can be a variable pattern with alternative amino acids or gaps and the sequences searched can contain introns or sequencing errors with accompanying frame shifts. Other features include options to generate a searchable output, set the maximal sequencing error frequency, limit searches to given species, or exclude already known matches. Motifer can find sequence homologues that other search algorithms would deem unrelated or would not find because of sequencing errors or a too large number of other homologues. The ability of Motifer to find relatives to a given sequence is exemplified by searches for members of the transforming growth factor-beta family and for proteins containing a WW-domain. The functions aimed at enhancing EST searches are illustrated by the 'in silico' cloning of a novel cytochrome P450 enzyme.

Amino Acid Sequence↗
PubMed2005

A pulmonary nodule modeling tool as a diagnostic aid for lung HRCT images.

A lung model and a software tool were developed with the aim to help the radiologist in understanding the underlying nodule distribution modes in the lung, in spreading nodules on lung sections according to predefined distribution modes. For educational purpose lung elements can be easily highlighted using false colors. The fast execution times which allow the radiologist to test different nodule distributions and to choose, by comparison with CT, the likeliest one, makes it a helpful tool to determine the real diagnosis. Connected to a database containing final diagnoses, it should be a help for research in lung pathology.

Diagnosis, Computer-Assisted↗
PubMed2005

PsychMate: providing psychology majors the tools to do real experiments and learn empirical methods.

PsychMate is a set of software tools for undergraduate psychology students to run, develop, and analyze computerized experiments. It includes 30 psychological experiments in the areas of perception, cognition, social psychology, human factors, and cognitive neuroscience. Students run experiments themselves and see basic results immediately. The automatic spreadsheet analysis forms allow them to aggregate data and create analyses, presentations, and Web pages with a single click. Students can use the Psychology Experiment Authoring Kit experiment editor to create their own experiments in minutes and run experiments with other students using Web-based experiment-management tools. The BrainTutor and BrainViewer applications teach brain anatomy and permit students to analyze fMRI brain imaging data from subjects who have performed the same memory experiments in which they participated. PsychMate has been used in 83 classes in which 1,533 students submitted 5,464 completed experiments with few (less than 1%) requests for help and a very positive rating of the research experience.

Brain↗