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PubMed2001

LabVelocity: online tools for life science products, protocols, technical information, MEDLINE searches, and laboratory calculations.

As the pace of life science discovery increases, so do the demands on researchers. To remain competitive in the life science industry, researchers must use every tool at their disposal to keep up with new products, protocols, news, and literature in their field. While there are now myriad Web sites that assist researchers with this problem, many suffer from confusing user interfaces, poorly designed search engines, and a narrow information focus. Here, we present LabVelocity, a user-friendly Web site that provides a free multidisciplinary information-gathering service for the life science research community. Using LabVelocity, a researcher can quickly find the products, protocols, technical references, news, MEDLINE abstracts, and interactive software tools necessary for an experiment. This aggregation of information can streamline experimental planning and is especially useful when researchers want to set up a new laboratory or to venture outside their field of expertise.

Algorithms↗
PubMedDate not supplied

Making "real" molecules in virtual space.

Predicting "realistic" compounds of given chemical reactions with virtual synthesis tools usually requires the manual intervention of experienced chemists in the enumeration phase for the selection of appropriate reactants, assignment of the corresponding reaction sites, and removal of the unlikely products. To automate the virtual synthesis process, we have moved the expertise intensive parts from the compound library design phase to the reaction library design phase. ChemAxon is building an in silico reaction library containing important preparative transformations, where each reaction definition contains a generic transformation scheme and additional rules to handle the various starting compounds according to the corresponding chemo-, regio-, and stereoselectivity issues. Having well designed reaction definitions in hand, our software tool is able to generate synthetically feasible compound libraries with minimal effort in the enumeration phase.

Combinatorial Chemistry Techniques↗
PubMed2004

eL-DASionator: an LDAS upload file generator.

BACKGROUND: The Distributed Annotation System (DAS) allows merging of DNA sequence annotations from multiple sources and provides a single annotation view. A straightforward way to establish a DAS annotation server is to use the "Lightweight DAS" server (LDAS). Onto this type of server, annotations can be uploaded as flat text files in a defined format. The popular Ensembl ContigView uses the same format for the transient upload and display of user data. RESULTS: In order to easily generate LDAS upload files we developed a software tool that is accessible via a web-interface http://atgc.lirmm.fr/eldasionator.html. Users can submit their DNA sequences of interest. Our program (i) aligns these sequences to the reference sequences of Ensembl, (ii) determines start and end positions of each sequence on the reference sequence, and (iii) generates a formatted annotation file. This file can be used to load any LDAS annotation server or it can be uploaded to the Ensembl ContigView. CONCLUSION: The eL-DASionator is an on-line tool that is intended for life-science researchers with little bioinformatics background. It conveniently generates LDAS upload files, and makes it possible to generate annotations in a standard format that permits comfortable sharing of this data.

Base Sequence↗
PubMed2004

Improving large-scale proteomics by clustering of mass spectrometry data.

Tandem mass spectrometry (MS/MS), coupled with liquid chromatography (LC), is a powerful tool for the analysis and comparison of complex protein and peptide mixtures. However, the extremely large amounts of data that result from the process are very complex and difficult to analyze. We show how the clustering of similar spectra from multiple LC-MS/MS runs can help in data management and improve the analysis of complex peptide mixtures. The major effect of spectrum clustering is the reduction of the huge amounts of data to a manageable size. As a result, analysis time is shorter and more data can be stored for further analysis. Furthermore, spectrum quality improvement allows the identification of more peptides with greater confidence, the comparison of complex peptide mixtures is facilitated, and the entire proteomics project is presented in concise form. Pep-Miner is an advanced software tool that implements these clustering-based applications. It proved useful in several comparative proteomics projects involving lung cancer cells and various other cell types. In one of these projects, Pep-Miner reduced 517 000 spectra to 20 900 clusters and identified 2518 peptides derived from 830 proteins. Clustering and identification lasted less than two hours on an IBM Thinkpad T23 computer (laptop). Pep-Miner's unique properties make it a very useful tool for large-scale shotgun proteomics projects.

Algorithms↗
PubMed2004

SNPbox: a modular software package for large-scale primer design.

UNLABELLED: We developed a modular software package SNPbox that automates and standardizes the generation of PCR primers and is used in the strategy for constructing single nucleotide polymorphisms (SNPs) maps. In this strategy, the focus of primer design can be either on the validation of annotated public SNPs or on the SNP discovery in exon regions or extended genomic regions, both by resequencing. SNPbox relies on Primer3 for the primer design and combines this program with other publicly available software tools such as BLAST, Spidey and RepeatMasker, and newly developed algorithms. Primer conditions were chosen such that PCR amplifications are uniform for each PCR amplicon facilitating the use of high-throughput genetic platforms. SNPbox can also be used for the design of primer sets for mutation analysis, STR marker genotyping and microarray oligo design. Of the 2500 primer sets designed by SNPbox, 95% successfully amplified genomic DNA under uniform PCR conditions. AVAILABILITY: The software is available from the authors upon request. SUPPLEMENTARY INFORMATION: SNPbox_supplement.

Algorithms↗
PubMed2006

Multiple sequence alignment with user-defined anchor points.

BACKGROUND: Automated software tools for multiple alignment often fail to produce biologically meaningful results. In such situations, expert knowledge can help to improve the quality of alignments. RESULTS: Herein, we describe a semi-automatic version of the alignment program DIALIGN that can take pre-defined constraints into account. It is possible for the user to specify parts of the sequences that are assumed to be homologous and should therefore be aligned to each other. Our software program can use these sites as anchor points by creating a multiple alignment respecting these constraints. This way, our alignment method can produce alignments that are biologically more meaningful than alignments produced by fully automated procedures. As a demonstration of how our method works, we apply our approach to genomic sequences around the Hox gene cluster and to a set of DNA-binding proteins. As a by-product, we obtain insights about the performance of the greedy algorithm that our program uses for multiple alignment and about the underlying objective function. This information will be useful for the further development of DIALIGN. The described alignment approach has been integrated into the TRACKER software system.

Journal Article↗
PubMed1998

Protein identification using mass spectrometric information.

In an effort to gain an understanding of the value of the information in different mass spectrometric measurements for protein identification, the genome of Saccharomyces cerevisiae was studied in silico. We calculate how constraining the knowledge of the mass of a proteolytic peptide is as a function of mass and mass accuracy. We also assess the value for protein identification of additional information concerning a proteolytic peptide, including the presence or absence of a given amino acid, the number of exchangeable hydrogens, the N-terminal sequence, and the masses of mass spectrometrically produced fragment ions. Knowledge of the relative value of these different constraints is useful in the design of efficient protein identification experiments. Finally, we describe a software tool, PepFrag, for searching protein and DNA sequence databases that can use different types of mass spectrometric information to restrict the search.

Amino Acid Sequence↗
PubMed2004

Evolving a lingua franca and associated software infrastructure for computational systems biology: the Systems Biology Markup Language (SBML) project.

Biologists are increasingly recognising that computational modelling is crucial for making sense of the vast quantities of complex experimental data that are now being collected. The systems biology field needs agreed-upon information standards if models are to be shared, evaluated and developed cooperatively. Over the last four years, our team has been developing the Systems Biology Markup Language (SBML) in collaboration with an international community of modellers and software developers. SBML has become a de facto standard format for representing formal, quantitative and qualitative models at the level of biochemical reactions and regulatory networks. In this article, we summarise the current and upcoming versions of SBML and our efforts at developing software infrastructure for supporting and broadening its use. We also provide a brief overview of the many SBML-compatible software tools available today.

Biochemistry↗
PubMed2005

Data mining tools for the Saccharomyces cerevisiae morphological database.

For comprehensive understanding of precise morphological changes resulting from loss-of-function mutagenesis, a large collection of 1,899,247 cell images was assembled from 91,71 micrographs of 4782 budding yeast disruptants of non-lethal genes. All the cell images were processed computationally to measure approximately 500 morphological parameters in individual mutants. We have recently made this morphological quantitative data available to the public through the Saccharomyces cerevisiae Morphological Database (SCMD). Inspecting the significance of morphological discrepancies between the wild type and the mutants is expected to provide clues to uncover genes that are relevant to the biological processes producing a particular morphology. To facilitate such intensive data mining, a suite of new software tools for visualizing parameter value distributions was developed to present mutants with significant changes in easily understandable forms. In addition, for a given group of mutants associated with a particular function, the system automatically identifies a combination of multiple morphological parameters that discriminates a mutant group from others significantly, thereby characterizing the function effectively. These data mining functions are available through the World Wide Web at http://scmd.gi.k.u-tokyo.ac.jp/.

Computer Graphics↗
PubMed1986

Portable file management system in FORTRAN. II. The input/output routine for free-format text.

A software tool for inputing and outputing patient data (1/O routine) has been developed. Since this I/O routine is programmed exclusively in FORTRAN77, it will make a powerful tool for constructing a portable database system. Basically the routine manipulates an ASCII-coded text string that consists of lines demarcated by the CR code (13) and is terminated by the null code (0). The editing commands are preceded by one of the following ASCII characters: @, !, ], [, *, and _, and all the strings with an initial character other than these are interpreted as data to be inserted into the text. Since the routine uses two FORTRAN tools already reported, i.e. the subroutines to manipulate key files and the subroutines to manage variable length records, character strings can be stored without any restrictions in format or in size, and can be retrieved either sequentially or in an indexed manner.

Computers↗
PubMed1994

Image analysis of 2D gels: considerations and insights.

2D gel experiments require computer based analysis when the number of gels exceed four and quantitative information is required. Computer based systems should first perform the required tasks and should do so with enough ease and logic that users in a biological laboratory can easily use it on an intermittent basis. Considerations for analysis systems including input device specifications needed, computer hardware configurations and software tools are discussed and compared to the application requirements. The components of this system are then examined as a whole to envision how the total solution should function optimally in an biological laboratory.

Computers↗
PubMed2001

The Virtual Cell: a software environment for computational cell biology.

The newly emerging field of computational cell biology requires software tools that address the needs of a broad community of scientists. Cell biological processes are controlled by an interacting set of biochemical and electrophysiological events that are distributed within complex cellular structures. Computational modeling is familiar to researchers in fields such as molecular structure, neurobiology and metabolic pathway engineering, and is rapidly emerging in the area of gene expression. Although some of these established modeling approaches can be adapted to address problems of interest to cell biologists, relatively few software development efforts have been directed at the field as a whole. The Virtual Cell is a computational environment designed for cell biologists as well as for mathematical biologists and bioengineers. It serves to aid the construction of cell biological models and the generation of simulations from them. The system enables the formulation of both compartmental and spatial models, the latter with either idealized or experimentally derived geometries of one, two or three dimensions.

Biology↗
PubMed2006

COPASI--a COmplex PAthway SImulator.

MOTIVATION: Simulation and modeling is becoming a standard approach to understand complex biochemical processes. Therefore, there is a big need for software tools that allow access to diverse simulation and modeling methods as well as support for the usage of these methods. RESULTS: Here, we present COPASI, a platform-independent and user-friendly biochemical simulator that offers several unique features. We discuss numerical issues with these features; in particular, the criteria to switch between stochastic and deterministic simulation methods, hybrid deterministic-stochastic methods, and the importance of random number generator numerical resolution in stochastic simulation. AVAILABILITY: The complete software is available in binary (executable) for MS Windows, OS X, Linux (Intel) and Sun Solaris (SPARC), as well as the full source code under an open source license from http://www.copasi.org.

Algorithms↗
PubMed2005

PRODOC: a resource for the comparison of tethered protein domain architectures with in-built information on remotely related domain families.

PROtein Domain Organization and Comparison (PRODOC) comprises several programs that enable convenient comparison of proteins as a sequence of domains. The in-built dataset currently consists of approximately 698 000 proteins from 192 organisms with complete genomic data, and all the SWISSPROT proteins obtained from the Pfam database. All the entries in PRODOC are represented as a sequence of functional domains, assigned using hidden Markov models, instead of as a sequence of amino acids. On average 69% of the proteins in the proteomes and 49% of the residues are covered by functional domain assignments. Software tools allow the user to query the dataset with a sequence of domains and identify proteins with the same or a jumbled or circularly permuted arrangement of domains. As it is proposed that proteins with jumbled or the same domain sequences have similar functions, this search tool is useful in assigning the overall function of a multi-domain protein. Unique features of PRODOC include the generation of alignments between multi-domain proteins on the basis of the sequence of domains and in-built information on distantly related domain families forming superfamilies. It is also possible using PRODOC to identify domain sharing and gene fusion events across organisms. An exhaustive genome-genome comparison tool in PRODOC also enables the detection of successive domain sharing and domain fusion events across two organisms. The tool permits the identification of gene clusters involved in similar biological processes in two closely related organisms. The URL for PRODOC is http://hodgkin.mbu.iisc.ernet.in/~prodoc.

Databases, Protein↗
PubMedDate not supplied

Maryland MIRRORS/II: a connectionist model simulator.

Developing and evaluating connectionist models (also called neural models) is a difficult and time-consuming task. To address this issue, we designed a software system called Maryland MIRRORS/II for the construction of connectionist models in biomedicine and other fields. Maryland MIRRORS/II is distinguished from previous and current related systems by its support of a high-level nonprocedural language, a general-purpose event-handling mechanism, and an indexed library of system resources. These features make Maryland MIRRORS/II a convenient software tool for use in biomedicine. This paper describes Maryland MIRRORS/II and provides a simple example in which it uses error back propagation learning to select the appropriate treatment for a given set of manifestations.

Computer Simulation↗
PubMed2005

Use of a computerized decision support system for primary and secondary prevention of work-related MSD disability.

The present study evaluates the effectiveness of a decision support system used to evaluate and control physical job stresses and prevent re-injury of workers who have experienced or are concerned about work-related musculoskeletal disorders. The software program is a database that stores detailed job information such as standardized work data, videos, and upper-extremity physical stress ratings for over 400 jobs in the plant. Additionally, the database users were able to record comments about the jobs and related control issues. The researchers investigated the utility and effectiveness of the software by analyzing its use over a 20-month period. Of the 197 comments entered by the users, 25% pertained to primary prevention, 75% pertained to secondary prevention, and 94 comments (47.7%) described ergonomic interventions. Use of the software tool improved primary and secondary prevention by improving the quality and efficiency of the ergonomic job analysis process.

Adult↗
PubMed1998

Implications of global change and climate variability for vector-borne diseases: generic approaches to impact assessments.

Global change is pervasive and occurring at a dramatic rate. It involves changes in land use, vegetation cover, species translocations and even the climate of the planet. The consequences for the biosphere are uncertain. Past research emphasis has been on the science of climate change as the major driver of policy. The present priority in the global-change community is to define the likely nature and extent of those impacts on biodiversity and the functioning of ecosystems. In addition, increasing consideration is now being given to adaptation measures. The way in which that is being initiated is to develop adaptation measures to respond to medium-term climate variability in the form of altered El Nino and similar cycles, and changes in the frequency of extreme events. Given the large number of stakeholders in agriculture, human health and environment, there is a need for great efficiencies if the scientific community is going to be able to respond in a meaningful way with foreseeable resources. The plethora of problems means that generic approaches are needed. The present situation, with parasitologists each doing their own thing in terms of developing and using software tools, is like the tower of Babel. Parasitologists need common tools and languages to facilitate communication and collaboration. Advances in computing, with object-oriented programming languages and seamless exchange of information between different packages and platforms, are providing some exciting opportunities to overcome these problems.

Adaptation, Biological↗