| 1. |
- Buckland, Philip I., et al.
(author)
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BugsCEP : Coleopteran Ecology Package (software)
- 2006
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Other publication (pop. science, debate, etc.)abstract
- BugsCEP is a research and teaching aid for palaeoentomology, entomology and ecology. As well as habitat and distribution data, it includes tools for climate and environmental reconstruction, and facilities for storing site based abundance/collection data. A variety of searching and reporting functions greatly augment the efficiency of beetle based research. Bugs is built around a comprehensive database of beetle ecology and European fossil records which has been accumulated over the past 20 years.
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| 2. |
- Strömbergsson, Helena, 1975-, et al.
(author)
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Interaction Model Based on Local Protein Substructures Generalizes to the Entire Structural Enzyme-Ligand Space
- 2008
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In: Journal of chemical information and modelling. - : American Chemical Society (ACS). - 1549-960X .- 1549-9596. ; 48:11, s. 2278-2288
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Journal article (peer-reviewed)abstract
- Chemogenomics is a new strategy in in silico drug discovery, where the ultimate goal is to understand molecular recognition for all molecules interacting with all proteins in the proteome. To study such cross interactions, methods that can generalize over proteins that vary greatly in sequence, structure, and function are needed. We present a general quantitative approach to protein−ligand binding affinity prediction that spans the entire structural enzyme-ligand space. The model was trained on a data set composed of all available enzymes cocrystallized with druglike ligands, taken from four publicly available interaction databases, for which a crystal structure is available. Each enzyme was characterized by a set of local descriptors of protein structure that describe the binding site of the cocrystallized ligand. The ligands in the training set were described by traditional QSAR descriptors. To evaluate the model, a comprehensive test set consisting of enzyme structures and ligands was manually curated. The test set contained enzyme-ligand complexes for which no crystal structures were available, and thus the binding modes were unknown. The test set enzymes were therefore characterized by matching their entire structures to the local descriptor library constructed from the training set. Both the training and the test set contained enzyme-ligand complexes from all major enzyme classes, and the enzymes spanned a large range of sequences and folds. The experimental binding affinities (pKi) ranged from 0.5 to 11.9 (0.7−11.0 in the test set). The induced model predicted the binding affinities of the external test set enzyme-ligand complexes with an r2 of 0.53 and an RMSEP of 1.5. This demonstrates that the use of local descriptors makes it possible to create rough predictive models that can generalize over a wide range of protein targets.
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| 3. |
- Wang, Lixiao, et al.
(author)
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OnD-CRF : predicting order and disorder in proteins using [corrected] conditional random fields
- 2008
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In: Bioinformatics. - Oxford : Oxford university press. - 1367-4803 .- 1367-4811. ; 24:11, s. 1401-1402
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Journal article (peer-reviewed)abstract
- MOTIVATION: Order and Disorder prediction using Conditional Random Fields (OnD-CRF) is a new method for accurately predicting the transition between structured and mobile or disordered regions in proteins. OnD-CRF applies CRFs relying on features which are generated from the amino acids sequence and from secondary structure prediction. Benchmarking results based on CASP7 targets, and evaluation with respect to several CASP criteria, rank the OnD-CRF model highest among the fully automatic server group. AVAILABILITY: http://babel.ucmp.umu.se/ond-crf/
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| 4. |
- Bylesjö, Max, et al.
(author)
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Integrated analysis of transcript, protein and metabolite data to study lignin biosynthesis in hybrid aspen
- 2009
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In: Journal of Proteome Research. - : American Chemical Society (ACS). - 1535-3893 .- 1535-3907. ; 8:1, s. 199-210
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Journal article (peer-reviewed)abstract
- Tree biotechnology will soon reach a mature state where it will influence the overall supply of fiber, energy and wood products. We are now ready to make the transition from identifying candidate genes, controlling important biological processes, to discovering the detailed molecular function of these genes on a broader, more holistic, systems biology level. In this paper, a strategy is outlined for informative data generation and integrated modeling of systematic changes in transcript, protein and metabolite profiles measured from hybrid aspen samples. The aim is to study characteristics of common changes in relation to genotype-specific perturbations affecting the lignin biosynthesis and growth. We show that a considerable part of the systematic effects in the system can be tracked across all platforms and that the approach has a high potential value in functional characterization of candidate genes.
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| 5. |
- Kokocinski, Felix, et al.
(author)
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FACT--a framework for the functional interpretation of high-throughput experiments.
- 2005
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In: BMC Bioinformatics. - : Springer Science and Business Media LLC. - 1471-2105. ; 6
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Journal article (peer-reviewed)abstract
- BACKGROUND: Interpreting the results of high-throughput experiments, such as those obtained from DNA-microarrays, is an often time-consuming task due to the high number of data-points that need to be analyzed in parallel. It is usually a matter of extensive testing and unknown beforehand, which of the possible approaches for the functional analysis will be the most informative.RESULTS: To address this problem, we have developed the Flexible Annotation and Correlation Tool (FACT). FACT allows for detection of important patterns in large data sets by simplifying the integration of heterogeneous data sources and the subsequent application of different algorithms for statistical evaluation or visualization of the annotated data. The system is constantly extended to include additional annotation data and comparison methods.CONCLUSION: FACT serves as a highly flexible framework for the explorative analysis of large genomic and proteomic result sets. The program can be used online; open source code and supplementary information are available at http://www.factweb.de.
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| 6. |
- Lavander, Moa, et al.
(author)
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The Twin Arginine Translocation System is Essential for Virulence of Yersinia pseudotuberculosis
- 2006
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In: Infection and Immunity. - : American Society for Microbiology. - 0019-9567 .- 1098-5522. ; 74:3, s. 1768-1776
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Journal article (peer-reviewed)abstract
- Yersinia species pathogenic to humans have been extensively characterized with respect to type III secretion and its essential role in virulence. This study concerns the twin arginine translocation (Tat) pathway utilized by gram-negative bacteria to secrete folded proteins across the bacterial inner membrane into the periplasmic compartment. We have shown that the Yersinia Tat system is functional and required for motility and contributes to acid resistance. A Yersinia pseudotuberculosis mutant strain with a disrupted Tat system (tatC) was, however, not affected in in vitro growth or more susceptible to high osmolarity, oxidative stress, or high temperature, nor was it impaired in type III secretion. Interestingly, the tatC mutant was severely attenuated via both the oral and intraperitoneal routes in the systemic mouse infection model and highly impaired in colonization of lymphoid organs like Peyer's patches and the spleen. Our work highlights that Tat secretion plays a key role in the virulence of Y. pseudotuberculosis.
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| 7. |
- Lavander, Moa, et al.
(author)
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Twin arginine translocation in Yersinia
- 2007
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In: Advances in Experimental Medicine and Biology. - New York, NY : Springer. - 0065-2598 .- 2214-8019. ; 603, s. 258-267
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Journal article (peer-reviewed)abstract
- Bacteria utilise Twin arginine translocation (Tat) to deliver folded proteins across the cytoplasmic membrane. Disruption of Tat typically results in pleiotropic effects on e.g. growth, stress resistance, bacterial membrane biogenesis, motility and cell morphology. Further, Tat is coupled to virulence in a range of pathogenic bacteria, including species of Pseudomonas, Legionella, Agrobacterium and Mycobacterium. We have investigated this, for Yersinia, previously unexplored system, and have shown that the Tat pathway is functional and absolutely required for virulence of Yersinia pseudotuberculosis. A range of putative Yersinia Tat substrates have been predicted in silico, which together with the Tat system itself may be interesting targets for future development of antimicrobial treatments. Here we present a brief review of bacterial Tat and discuss our results concerning this system in Yersinia.
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| 8. |
- Rios, Javier, et al.
(author)
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Magallanes : a web services discovery and automatic workflow composition tool
- 2009
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In: BMC Bioinformatics. - : Springer Science and Business Media LLC. - 1471-2105. ; 10:334
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Journal article (peer-reviewed)abstract
- BACKGROUND:To aid in bioinformatics data processing and analysis, an increasing number of web-based applications are being deployed. Although this is a positive circumstance in general, the proliferation of tools makes it difficult to find the right tool, or more importantly, the right set of tools that can work together to solve real complex problems.RESULTS:Magallanes (Magellan) is a versatile, platform-independent Java library of algorithms aimed at discovering bioinformatics web services and associated data types. A second important feature of Magallanes is its ability to connect available and compatible web services into workflows that can process data sequentially to reach a desired output given a particular input. Magallanes’ capabilities can be exploited both as an API or directly accessed through a graphic user interface.The Magallanes’ API is freely available for academic use, and together with Magallanes application has been tested in MS-WindowsTM XP and Unix-like operating systems. Detailed implementation information, including user manuals and tutorials, is available at http://www.bitlab-es.com/magallanes.CONCLUSION:Different implementations of the same client (web page, desktop applications, web services, etc.) have been deployed and are currently in use in real installations such as the National Institute of Bioinformatics (Spain) and the ACGT-EU project. This shows the potential utility and versatility of the software library, including the integration of novel tools in the domain and with strong evidences in the line of facilitate the automatic discovering and composition of workflows.
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| 9. |
- Stenlund, Hans, et al.
(author)
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Orthogonal Projections to Latent Structures Discriminant Analysis Modeling on in Situ FT-IR Spectral Imaging of Liver Tissue for Identifying Sources of Variability.
- 2008
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In: Analytical Chemistry. - : American Chemical Society (ACS). - 1520-6882 .- 0003-2700. ; 80:18, s. 6898-906
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Journal article (peer-reviewed)abstract
- In this study, the orthogonal projections to latent structures discriminant analysis (OPLS-DA) method was used to assess the in situ chemical composition of two different cell types in mouse liver samples, hepatocytes and erythrocytes. High spatial resolution FT-IR microspectroscopy equipped with a focal plan array (FPA) detector is capable of simultaneously recording over 4000 spectra from 64 x 64 pixels with a maximum spatial resolution of about 5 mum x 5 mum, which allows for the differentiation of individual cells. The main benefit with OPLS-DA lies in the ability to separate predictive variation (between cell type) from variation that is uncorrelated to cell type in order to facilitate understanding of different sources of variation. OPLS-DA was able to differentiate between chemical properties and physical properties (e.g., edge effects). OPLS-DA model interpretation of the chemical features that separated the two cell types clearly highlighted proteins and lipids/bile acids. The modeled variation that was uncorrelated to cell type made up a larger portion of the total variation and displayed strong variability in the amide I region. This could be traced back to a gradient in the high intensity (high-density) areas vs the low intensity areas (close to empty areas) that as a result of normalization had an adverse effect on FT-IR spectral profiles. This highlights that OPLS-DA provides an effective solution to identify different sources of variability, both predictive and uncorrelated, and also facilitates understanding of any sampling, experimental, or preprocessing issues.
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| 10. |
- Stenlund, Hans, et al.
(author)
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Unlocking Interpretation in Near Infrared Multivariate Calibrations by Orthogonal Partial Least Squares
- 2009
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In: Analytical Chemistry. ; 81:1, s. 203-9
-
Journal article (peer-reviewed)abstract
- Near infrared spectroscopy (NIR) was developed primarily for applications such as the quantitative determination of nutrients in the agricultural and food industries. Examples include the determination of water, protein, and fat within complex samples such as grain and milk. Because of its useful properties, NIR analysis has spread to other areas such as chemistry and pharmaceutical production. NIR spectra consist of infrared overtones and combinations thereof, making interpretation of the results complicated. It can be very difficult to assign peaks to known constituents in the sample. Thus, multivariate analysis (MVA) has been crucial in translating spectral data into information, mainly for predictive purposes. Orthogonal partial least squares (OPLS), a new MVA method, has prediction and modeling properties similar to those of other MVA techniques, e.g., partial least squares (PLS), a method with a long history of use for the analysis of NIR data. OPLS provides an intrinsic algorithmic improvement for the interpretation of NIR data. In this report, four sets of NIR data were analyzed to demonstrate the improved interpretation provided by OPLS. The first two sets included simulated data to demonstrate the overall principles; the third set comprised a statistically replicated design of experiments (DoE), to demonstrate how instrumental difference could be accurately visualized and correctly attributed to Wood’s anomaly phenomena; the fourth set was chosen to challenge the MVA by using data relating to powder mixing, a crucial step in the pharmaceutical industry prior to tabletting. Improved interpretation by OPLS was demonstrated for all four examples, as compared to alternative MVA approaches. It is expected that OPLS will be used mostly in applications where improved interpretation is crucial; one such area is process analytical technology (PAT). PAT involves fewer independent samples, i.e., batches, than would be associated with agricultural applications; in addition, the Food and Drug Administration (FDA) demands “process understanding” in PAT. Both these issues make OPLS the ideal tool for a multitude of NIR calibrations. In conclusion, OPLS leads to better interpretation of spectrometry data (e.g., NIR) and improved understanding facilitates cross-scientific communication. Such improved knowledge will decrease risk, with respect to both accuracy and precision, when using NIR for PAT applications.
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