bluuebunny/crossref_metadata_2025_split huggingface dataset:
The LAILAPS Search Engine: Relevance Ranking in Life Science Databases
Authors: Lange Matthias , Spies Karl , Bargsten Joachim , Haberhauer Gregor , Klapperstück Matthias , Leps Michael , Weinel Christian , Wünschiers Röbbe , Weißbach Mandy , Stein Jens , Scholz Uwe 
Published: December 2017

SummarySearch engines and retrieval systems are popular tools at a life science desktop. The manual inspection of hundreds of database entries, that reflect a life science concept or fact, is a time intensive daily work. Hereby, not the number of query results matters, but the relevance does. In this paper, we present the LAILAPS search engine for life science databases. The concept is to combine a novel feature model for relevance ranking, a machine learning approach to model user relevance profiles, ranking improvement by user feedback tracking and an intuitive and slim web user interface, that estimates relevance rank by tracking user interactions. Queries are formulated as simple keyword lists and will be expanded by synonyms. Supporting a flexible text index and a simple data import format, LAILAPS can easily be used both as search engine for comprehensive integrated life science databases and for small in-house project databases.With a set of features, extracted from each database hit in combination with user relevance preferences, a neural network predicts user specific relevance scores. Using expert knowledge as training data for a predefined neural network or using users own relevance training sets, a reliable relevance ranking of database hits has been implemented.In this paper, we present the LAILAPS system, the concepts, benchmarks and use cases. LAILAPS is public available for SWISSPROT data at http://lailaps.ipk-gatersleben.de
Efficient Online Transcription Factor Binding Site Adjustment by Integrating Transitive Graph Projection with MoRAine 2.0
Authors: Wittkop Tobias , Rahmann Sven , Baumbach Jan 
Published: December 2017

SummaryWe investigated the problem of imprecisely determined prokaryotic transcription factor (TF) binding sites (TFBSs). We found that the identification and reinvestigation of questionable binding motifs may result in improved models of these motifs. Subsequent modelbased predictions of gene regulatory interactions may be performed with increased accuracy when the TFBSs annotation underlying these models has been re-adjusted.We present MoRAine 2.0, a significantly improved version of MoRAine. It can automatically identify cases of unfavorable TFBS strand annotations and imprecisely determined TFBS positions. With release 2.0, we close the gap between reasonable running time and high accuracy. Furthermore, it requires only minimal input from the user: (1) the input TFBS sequences and (2) the length of the flanking sequences.Conclusions: MoRAine 2.0 is an easy-to-use, integrated, and publicly available web tool for the re-annotation of questionable TFBSs. It can be used online or downloaded as a stand-alone version from http://moraine.cebitec.uni-bielefeld.de.
MEMOPS: Data modelling and automatic code generation
Authors: Fogh Rasmus H. , Boucher Wayne , Ionides John M.C. , Vranken Wim F. , Stevens Tim J. , Laue Ernest D. 
Published: December 2017

SummaryIn recent years the amount of biological data has exploded to the point where much useful information can only be extracted by complex computational analyses. Such analyses are greatly facilitated by metadata standards, both in terms of the ability to compare data originating from different sources, and in terms of exchanging data in standard forms, e.g. when running processes on a distributed computing infrastructure. However, standards thrive on stability whereas science tends to constantly move, with new methods being developed and old ones modified. Therefore maintaining both metadata standards, and all the code that is required to make them useful, is a non-trivial problem. Memops is a framework that uses an abstract definition of the metadata (described in UML) to generate internal data structures and subroutine libraries for data access (application programming interfaces - APIs - currently in Python, C and Java) and data storage (in XML files or databases). For the individual project these libraries obviate the need for writing code for input parsing, validity checking or output. Memops also ensures that the code is always internally consistent, massively reducing the need for code reorganisation. Across a scientific domain a Memops-supported data model makes it easier to support complex standards that can capture all the data produced in a scientific area, share them among all programs in a complex software pipeline, and carry them forward to deposition in an archive. The principles behind the Memops generation code will be presented, along with example applications in Nuclear Magnetic Resonance (NMR) spectroscopy and structural biology.
Novel Developments of the MetaCrop Information System for Facilitating Systems Biological Approaches
Authors: Hippe Klaus , Colmsee Christian , Czauderna Tobias , Grafahrend-Belau Eva , Junker Björn H. , Klukas Christian , Scholz Uwe , Schreiber Falk , Weise Stephan 
Published: December 2017

SummaryCrop plants play a major role in human and animal nutrition and increasingly contribute to chemical or pharmaceutical industry and renewable resources. In order to achieve important goals, such as the improvement of growth or yield, it is indispensable to understand biological processes on a detailed level. Therefore, the well-structured management of fine-grained information about metabolic pathways is of high interest. Thus, we developed the MetaCrop information system, a manually curated repository of high quality information concerning the metabolism of crop plants. However, the data access to and flexible export of information of MetaCrop in standard exchange formats had to be improved. To automate and accelerate the data access we designed a set of web services to be integrated into external software. These web services have already been used by an add-on for the visualisation toolkit VANTED. Furthermore, we developed an export feature for the MetaCrop web interface, thus enabling the user to compose individual metabolic models using SBML.
Prediction of thioredoxin and glutaredoxin target proteins by identifying reversibly oxidized cysteinyl residues
Authors: Lee Hang-mao , Dietz Karl Josef , Hofestädt Ralf 
Published: December 2017

Summary A significant part of cellular proteins undergo reversible thiol-dependent redox transitions which often control or switch protein functions. Thioredoxins and glutaredoxins constitute two key players in this redox regulatory protein network. Both interact with various categories of proteins containing reversibly oxidized cysteinyl residues. The identification of thioredoxin/glutaredoxin target proteins is a critical step in constructing the redox regulatory network of cells or subcellular compartments. Due to the scarcity of thioredoxin/glutaredoxin target protein records in the public database, a tool called Reversibly Oxidized Cysteine Detector (ROCD) is implemented here to identify potential thioredoxin/glutaredoxin target proteins computationally, so that the in silico construction of redox regulatory network may become feasible. ROCD was tested on 46 thioredoxin target proteins in plant mitochondrion, and the recall rate was 66.7% when 50% sequence identity was chosen for structural model selection. ROCD will be used to predict the thioredoxin/glutaredoxin target proteins in human liver mitochondrion for our redox regulatory network construction project. The ROCD will be developed further to provide prediction with more reliability and incorporated into biological network visualization tools as a node prediction component. This work will advance the capability of traditional database- or text mining-based method in the network construction.
Study of the triplet periodicity phase shifts in genes
Authors: Korotkov Eugene V. , Korotkova Maria A. 
Published: December 2017

Abstract The definition of a phase shift of triplet periodicity (TP) is introduced. The mathematical algorithm for detection of TP phase shift of nucleotide sequences has been developed. Gene sequences from Kegg-46 data bank were analyzed with a purpose of searching genes with a phase shift of TP. The presence of a phase shift of triplet periodicity has been shown for 318329 genes (~10% from the number of genes in Kegg-46). We suppose that shifts of the TP phase may indicate the shifts of reading frame (RF) in genes. A relationship between the phase shifts of TP and the frame shifts in genes is discussed.
Comparison of different algorithms for simultaneous estimation of multiple parameters in kinetic metabolic models
Authors: Baker Syed Murtuza , Schallau Kai , Junker Björn H. 
Published: December 2017

SummaryComputational models in systems biology are usually characterized by a lack of reliable parameter values. This is especially true for kinetic metabolic models. Experimental data can be used to estimate these missing parameters. Different optimization techniques have been explored to solve this challenging task but none has proved to be superior to the other. In this paper we review the problem of parameter estimation in kinetic models. We focus on the suitability of four commonly used optimization techniques of parameter estimation in biochemical pathways and make a comparison between those methods. The suitability of each technique is evaluated based on the ability of converging to a solution within a reasonable amount of time. As most local optimization methods fail to arrive at a satisfactory solution we only considered the global optimization techniques. A case study of the upper part of Glycolysis consisting 15 parameters is taken as the benchmark model for evaluating these methods.
Kernel based machine learning algorithm for the efficient prediction of type III polyketide synthase family of proteins
Authors: Mallika V , Sivakumar Kc , Jaichand S , Soniya Ev 
Published: December 2017

SummaryType III Polyketide synthases (PKS) are family of proteins considered to have significant role in the biosynthesis of various polyketides in plants, fungi and bacteria. As these proteins show positive effects to human health, more researches are going on regarding this particular protein. Developing a tool to identify the probability of sequence, being a type III polyketide synthase will minimize the time consumption and manpower efforts. In this approach, we have designed and implemented PKSIIIpred, a high performance prediction server for type III PKS where the classifier is Support Vector Machine (SVM). Based on the limited training dataset, the tool efficiently predicts the type III PKS superfamily of proteins with high sensitivity and specificity. PKSIIIpred is available at http://type3pks.in/prediction/. We expect that this tool may serve as a useful resource for type III PKS researchers. Currently work is being progressed for further betterment of prediction accuracy by including more sequence features in the training dataset.
Key2Ann: a tool to process sequence sets by replacing database identifiers with a human-readable annotation
Authors: Pürzer Andreas , Grassmann Felix , Birzer Dietmar , Merkl Rainer 
Published: December 2017

Summary Deducing common properties or degrees of phylogenetic relationship by analyzing a grouping or clustering of sequence sets is a frequently used technique in computational biology. If interpreted by means of visual inspection, the conclusions depend for many of these applications on meaningful names for the input data. In accordance with the aim of the analysis, the sequences should be provided with names indicating the function of the genes or gene-products, the phylogenetic position or other properties characterizing the contributing species. However, sequences extracted from databases are most often annotated with identifiers which only implicitly contain the desired information. To solve this problem, we have designed and implemented a tool named Key2Ann, which replaces in multiple fasta files the database keys with short terms indicating the taxonomic position or other features like the gene name or the EC-number. In addition, properties like habitat, growth temperature or the degree of pathogenicity can be coded for microbial species. To allow for highest flexibility, the user can control the composition of the names by means of command line parameters. Key2Ann is written in Java and can be downloaded via http://www-bioinf.uni-regensburg.de/downl/Key2Ann.zip. We demonstrate the usage of Key2Ann by discussing three typical examples of phylogenetic analysis.
WIBL: Workbench for Integrative Biological Learning
Authors: Lesk Victor , Taubert Jan , Rawlings Chris , Dunbar Stuart , Muggleton Stephen 
Published: December 2017

Summary The construction of integrated datasets from potentially hundreds of sources with bespoke formats, and their subsequent visualization and analysis, is a recurring challenge in systems biology. We present WIBL, a visualization and model development environment initially geared towards logic-based modelling of biological systems using integrated datasets. WIBL combines data integration, visualisation and modelling in a single portalbased workbench providing a comprehensive solution for interdisciplinary systems biology projects.
Database supported candidate search for Metabolite identification
Authors: Hildebrandt Christian , Wolf Sebastian , Neumann Steffen 
Published: December 2017

Summary Mass spectrometry is an important analytical technology for the identification of metabolites and small compounds by their exact mass. But dozens or hundreds of different compounds may have a similar mass or even the same molecule formula. Further elucidation requires tandem mass spectrometry, which provides the masses of compound fragments, but in silico fragmentation programs require substantial computational resources if applied to large numbers of candidate structures.We present and evaluate an approach to obtain candidates from a relational database which contains 28 million compounds from PubChem.A training phase associates tandem-MS peaks with corresponding fragment structures. For the candidate search, the peaks in a query spectrum are translated to fragment structures, and the candidates are retrieved and sorted by the number of matching fragment structures. In the cross validation the evaluation of the relative ranking positions (RRP) using different sizes of training sets confirms that a larger coverage of training data improves the average RRP from 0.65 to 0.72. Our approach allows downstream algorithms to process candidates in order of importance.
Integrative Visualization of Temporally Varying Medical Image Patterns
Authors: Soh Jung , Xiao Mei , Do Thao , Meruvia-Pastor Oscar , Sensen Christoph W. 
Published: December 2017

Summary We have developed a tool for the visualization of temporal changes of disease patterns, using stacks of medical images collected in time-series experiments. With this tool, users can generate 3D surface models representing disease patterns and observe changes over time in size, shape, and location of clinically significant image patterns. Statistical measurements of the volume of the observed disease patterns can be performed simultaneously. Spatial data integration occurs through the combination of 2D slices of an image stack into a 3D surface model. Temporal integration occurs through the sequential visualization of the 3D models from different time points. Visual integration enables the tool to show 2D images, 3D models and statistical data simultaneously. As an example, the tool has been used to visualize brain MRI scans of several multiple sclerosis patients. It has been developed in Java™, to ensure portability and platform independence, with a user-friendly interface and can be downloaded free of charge for academic users.
DBE2 – Management of experimental data for the VANTED system
Authors: Mehlhorn Hendrik , Schreiber Falk 
Published: December 2017

Summary DBE2 is an information system for the management of biological experiment data from different data domains in a unified and simple way. It provides persistent data storage, worldwide accessibility of the data and the opportunity to load, save, modify, and annotate the data. It is seamlessly integrated in the VANTED system as an add-on, thereby extending the VANTED platform towards data management. DBE2 also utilizes controlled vocabulary from the Ontology Lookup Service to allow the management of terms such as substance names, species names, and measurement units, aiming at an eased data integration.
Data partitioning enables the use of standard SOAP Web Services in genome-scale workflows
Authors: Sztromwasser Paweł , Petersen Kjell , Puntervoll Pál 
Published: December 2017

Summary Biological databases and computational biology tools are provided by research groups around the world, and made accessible on the Web. Combining these resources is a common practice in bioinformatics, but integration of heterogeneous and often distributed tools and datasets can be challenging. To date, this challenge has been commonly addressed in a pragmatic way, by tedious and error-prone scripting. Recently however a more reliable technique has been identified and proposed as the platform that would tie together bioinformatics resources, namely Web Services. In the last decade the Web Services have spread wide in bioinformatics, and earned the title of recommended technology. However, in the era of high-throughput experimentation, a major concern regarding Web Services is their ability to handle large-scale data traffic. We propose a stream-like communication pattern for standard SOAP Web Services, that enables efficient flow of large data traffic between a workflow orchestrator and Web Services. We evaluated the data-partitioning strategy by comparing it with typical communication patterns on an example pipeline for genomic sequence annotation. The results show that data-partitioning lowers resource demands of services and increases their throughput, which in consequence allows to execute in-silico experiments on genome-scale, using standard SOAP Web Services and workflows. As a proof-of-principle we annotated an RNA-seq dataset using a plain BPEL workflow engine.
Putting Encyclopaedia Knowledge into Structural Form: Finite State Transducers Approach
Authors: Pajić Vesna 
Published: December 2017

Summary In biology and functional genomics in particular, understanding the dependence and interplay between different genome and ecological characteristics of organisms is a very challenging problem. There are some public databases which combine this kind of information, but there is still much more information about microbes and other organisms that reside in unstructured and semi-structured documents, such as encyclopaedias. In this paper we present a method for extracting information from semi-structured resources, such as encyclopaedias, based on finite state transducers, consisting of two clearly distinguished phases. The first phase strongly relies on the analysis of the document structure and it is used for locating records of data in the text. The second phase is based on the finite state transducers created for extracting the data, which can be modified so as to achieve the preferred efficiency and it is used for extracting the particular characteristic from the text. We show how the two phase method is applied to the text of the encyclopaedia “Systematic Bacteriology”. A fully structured database with genotype and phenotype characteristics of organisms has been created from the encyclopaedia unstructured descriptions.
Bio-Search Computing: Integration and global ranking of bioinformatics search results
Authors: Masseroli Marco , Ghisalberti Giorgio , Ceri Stefano 
Published: December 2017

Summary In the Life Sciences, numerous questions can be addressed only by comprehensively searching different types of data that are inherently ordered, or are associated with ranked confidence values. We previously proposed Search Computing to support the integration of the results of search engines with other data and computational resources. This paper presents how well known bioinformatics resources can be described as search services in the search computing framework and integrated analyses over such services can be carried out. An initial set of bioinformatics services has been described and registered in the search computing framework and a bioinformatics search computing (Bio-SeCo) application using these services has been created. This current prototype application, the available services that it uses, the queries that are supported, the kind of interaction that is therefore made available to the users, and the future scenarios are here described and discussed.
Inter-dinucleotide distances in the human genome: an analysis of the whole-genome and protein-coding distributions
Authors: Bastos Carlos A. C. , Afreixo Vera , Pinho Armando J. , Garcia Sara P. , Rodrigues João M. O. S. , Ferreira Paulo J. S. G. 
Published: December 2017

Summary We study the inter-dinucleotide distance distributions in the human genome, both in the whole-genome and protein-coding regions. The inter-dinucleotide distance is defined as the distance to the next occurrence of the same dinucleotide. We consider the 16 sequences of inter-dinucleotide distances and two reading frames. Our results show a period-3 oscillation in the protein-coding inter-dinucleotide distance distributions that is absent from the whole-genome distributions. We also compare the distance distribution of each dinucleotide to a reference distribution, that of a random sequence generated with the same dinucleotide abundances, revealing the CG dinucleotide as the one with the highest cumulative relative error for the first 60 distances. Moreover, the distance distribution of each dinucleotide is compared to the distance distribution of all other dinucleotides using the Kullback-Leibler divergence. We find that the distance distribution of a dinucleotide and that of its reversed complement are very similar, hence, the divergence between them is very small. This is an interesting finding that may give evidence of a stronger parity rule than Chargaff’s second parity rule.
Bioinformatic tools help molecular characterization of Perkinsus olseni differentially expressed genes
Authors: Ascenso Rita M. T. 
Published: December 2017

Abstract In the 80ies, in Southern Europe and in particular in Ria Formosa there was an episode of heavy mortality of the economically relevant clam Ruditapes (R.) decussatus associated with a debilitating disease (Perkinsosis) caused by Perkinsus olseni. This protozoan parasite was poorly known concerning its’ differential transcriptome in response to its host, R. decussatus. This laboratory available protozoan system was used to identify parasite genes related to host interaction. Beyond the application of molecular biology technologies and methodologies, only the help of Bioinformatics tools allowed to analyze the results of the study. The strategy started with SSH technique, allowing the identification of parasite up-regulated genes in response to its natural host, then a macroarray was constructed and hybridized to characterize the parasite genes expression when exposed to bivalves hemolymph from permissive host (R. decussatus), resistant host (R. philippinarum) and non permissive bivalve (Donax trunculus) that cohabit in the same or adjacent habitats in Southern Portugal. Genes and respective peptides full molecular characterization depended on several Bioinformatic tools application. Also a new Bioinformatic tool was developed.