EVALLER: a web server for in silico assessment of potential protein allergenicity

Bioinformatics testing approaches for protein allergenicity, involving amino acid sequence comparisons, have evolved appreciably over the last several years to increased sophistication and performance. EVALLER, the web server presented in this article is based on our recently published ‘Detection based on Filtered Length-adjusted Allergen Peptides’ (DFLAP) algorithm, which affords in silico determination of potential protein allergenicity of high sensitivity and excellent specificity. To strengthen bioinformatics risk assessment in allergology EVALLER provides a comprehensive outline of its judgment on a query protein's potential allergenicity. Each such textual output incorporates a scoring figure, a confidence numeral of the assignment and information on high- or low-scoring matches to identified allergen-related motifs, including their respective location in accordingly derived allergens. The interface, built on a modified Perl Open Source package, enables dynamic and color-coded graphic representation of key parts of the output. Moreover, pertinent details can be examined in great detail through zoomed views. The server can be accessed at http://bioinformatics.bmc.uu.se/evaller.html

Automated QuantMap for rapid quantitative molecular network topology analysis

ABSTRACT Summary: The previously disclosed QuantMap method for grouping chemicals by biological activity used online services for much of the data gathering and some of the numerical analysis. The present work attempts to streamline this process by using local copies of the databases and in-house analysis. Using computational methods similar or identical to those used in the previous work, a qualitatively equivalent result was found in just a few seconds on the same dataset (collection of 18 drugs). We use the user-friendly Galaxy framework to enable users to analyze their own datasets. Hopefully, this will make the QuantMap method more practical and accessible and help achieve its goals to provide substantial assistance to drug repositioning, pharmacology evaluation and toxicology risk assessment. Availability: http:

Discovery and characterisation of dietary patterns in two Nordic countries. Using non-supervised and supervised multivariate statistical techniques to analyse dietary survey data

This Nordic study encompasses multivariate data analysis (MDA) of preschool Danish as well as pre- and elementary school Swedish consumers. Contrary to other counterparts the study incorporates two separate MDA varieties - Pattern discovery (PD) and predictive modelling (PM). PD, i.e. hierarchical cluster analysis (HCA) and factor analysis (using PCA), helped identifying distinct consumer aggregations and relationships across food groups, respectively, whereas PM enabled the disclosure of deeply entrenched associations. 17 clusters - here defined as dietary prototypes - were identified by means of HCA in the entire bi-national data set. These prototypes underwent further processing, which disclosed several intriguing consumption data relationships: Striking disparity between consumption patterns of Danish and Swedish preschool children was unveiled and further dissected by PM. Two prudent and mutually similar dietary prototypes appeared among each of two Swedish elementary school children data subsets. Dietary prototypes rich in sweetened soft beverages appeared among Danish and Swedish children alike. The results suggest prototype-specific risk assessment and study design

Automated QuantMap for rapid quantitative molecular network topology analysis

SUMMARY: The previously disclosed QuantMap method for grouping chemicals by biological activity used online services for much of the data gathering and some of the numerical analysis. The present work attempts to streamline this process by using local copies of the databases and in-house analysis. Using computational methods similar or identical to those used in the previous work, a qualitatively equivalent result was found in just a few seconds on the same dataset (collection of 18 drugs). We use the user-friendly Galaxy framework to enable users to analyze their own datasets. Hopefully, this will make the QuantMap method more practical and accessible and help achieve its goals to provide substantial assistance to drug repositioning, pharmacology evaluation and toxicology risk assessment. AVAILABILITY: http://galaxy.predpharmtox.org CONTACT: [email protected] or [email protected] SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online

Debugging Taxonomies and their Alignments: the ToxOntology - MeSH Use Case

As part of an initiative to facilitate adequate identification and display of substance-associated health effects a toxicological ontology - ToxOntology - was created. Further, an alignent with MeSH was accomplished to obtain an indirect index to the scientific literature. To arrive at satisfactory results in the semantically-enabled applications, high-quality ontologies and alignments are both necessary. A key step towards high quality in this area is debugging the ontologies and their alignments. In this paper we present an experience report on the debugging of ToxOntology and MeSH as well as an alignment

Abundance and Functional Roles of Intrinsic Disorder in Allergenic Proteins and Allergen Representative Peptides

The pathological process of allergies generally involves an initial activation of certain immune cells, tied to an ensuing inflammatory reaction on renewed contact with the allergen. In IgE-mediated hypersensitivity, this typically occurs in response to otherwise harmless food- or air-borne proteins. As some members of certain protein families carry special properties that make them allergenic, exploring protein allergens at the molecular level is instrumental to an improved understanding of the disease mechanisms, including the identification of relevant antigen features. For this purpose, we inspected a previously identified set of allergen representative peptides (ARPs) to scrutinize protein intrinsic disorder. The resulting study presented here focused on the association between these ARPs and protein intrinsic disorder. In addition, the connection between the disorder-enriched ARPs and UniProt functional keywords was considered. Our analysis revealed that ∼ 20% of the allergen peptides are highly disordered, and that ∼ 77% of ARPs are either located within disordered regions of corresponding allergenic proteins or show more disorder/flexibility than their neighbor regions. Furthermore, among the subset of allergenic proteins, ∼ 70% of the predicted molecular recognition features (MoRFs that consist of short interactive disordered regions undergoing disorder-to-order transitions at interaction with binding partners) were identified as ARPs. These results suggest that intrinsic disorder and MoRFs may play functional roles in IgE-mediated allergy. Proteins 2011; © 2011 Wiley-Liss, Inc