MHCPred : a server for quantitative prediction of peptide-MHC binding

Accurate T-cell epitope prediction is a principal objective of computational vaccinology. As a service to the immunology and vaccinology communities at large, we have implemented, as a server on the World Wide Web, a partial least squares-base multivariate statistical approach to the quantitative prediction of peptide binding to major histocom-patibility complexes (MHC), the key checkpoint on the antigen presentation pathway within adaptive,cellular immunity. MHCPred implements robust statistical models for both Class I alleles (HLA-A*0101, HLA-A*0201, HLA-A*0202, HLA-A*0203,HLA-A*0206, HLA-A*0301, HLA-A*1101, HLA-A*3301, HLA-A*6801, HLA-A*6802 and HLA-B*3501) and Class II alleles (HLA-DRB*0401, HLA-DRB*0401and HLA-DRB* 0701).

AllerTOP v.2 - a server for in silico prediction of allergens

Allergy is an overreaction by the immune system to a previously encountered, ordinarily harmless substance - typically proteins - resulting in skin rash, swelling of mucous membranes, sneezing or wheezing, or other abnormal conditions. The use of modified proteins is increasingly widespread: their presence in food, commercial products, such as washing powder, and medical therapeutics and diagnostics, makes predicting and identifying potential allergens a crucial societal issue. The prediction of allergens has been explored widely using bioinformatics, with many tools being developed in the last decade; many of these are freely available online. Here, we report a set of novel models for allergen prediction utilizing amino acid E-descriptors, auto- and cross-covariance transformation, and several machine learning methods for classification, including logistic regression (LR), decision tree (DT), naïve Bayes (NB), random forest (RF), multilayer perceptron (MLP) and k nearest neighbours (kNN). The best performing method was kNN with 85.3% accuracy at 5-fold cross-validation. The resulting model has been implemented in a revised version of the AllerTOP server (http://www.ddg-pharmfac.net/AllerTOP). © Springer-Verlag 2014.

Ontology-based pathways generation for biomass to bioenergy conversion

Bio energy is a renewable energy and a solution to the depleting fossil fuels. Bio energy such as heat, power and bio fuel is generated by conversion technologies using biomass for example domestic waste, root crops, forest residue and animal slurry. Pyrolysis, anaerobic digestion and combined heat and power engine are some examples of the technologies. Depending on the nature of a biomass, it can be treated with various technologies giving out some products, which can be further treated with other technologies and eventually converted into the final products as bio energy. The pathway followed by the biomass, technologies, intermediate products and bio energy in the conversion process is referred to as bio energy pathway. Identification of appropriate pathways optimizes the conversion process. Although there are various approaches to create or generate the pathways, there is still a need for a semantic approach to generate the pathways, which allow checking the consistency of the knowledge, and to share and extend the knowledge efficiently. This paper presents an ontology-based approach to automatic generation of the pathways for biomass to bio energy conversion, which exploits the definition and hierarchical structure of the biomass and technologies, their relationship and associated properties, and infers appropriate pathways. A case study has been carried out in a real-life scenario, the bio energy project for the North West of Europe (Bioen NW), which showed promising results.

Representing human expertise by the OWL web ontology language to support knowledge engineering in decision support systems

Clinical decision support systems (CDSSs) often base their knowledge and advice on human expertise. Knowledge representation needs to be in a format that can be easily understood by human users as well as supporting ongoing knowledge engineering, including evolution and consistency of knowledge. This paper reports on the development of an ontology specification for managing knowledge engineering in a CDSS for assessing and managing risks associated with mental-health problems. The Galatean Risk and Safety Tool, GRiST, represents mental-health expertise in the form of a psychological model of classification. The hierarchical structure was directly represented in the machine using an XML document. Functionality of the model and knowledge management were controlled using attributes in the XML nodes, with an accompanying paper manual for specifying how end-user tools should behave when interfacing with the XML. This paper explains the advantages of using the web-ontology language, OWL, as the specification, details some of the issues and problems encountered in translating the psychological model to OWL, and shows how OWL benefits knowledge engineering. The conclusions are that OWL can have an important role in managing complex knowledge domains for systems based on human expertise without impeding the end-users' understanding of the knowledge base. The generic classification model underpinning GRiST makes it applicable to many decision domains and the accompanying OWL specification facilitates its implementation.

AllerTOP - a server for in silico prediction of allergens

Background: Allergy is a form of hypersensitivity to normally innocuous substances, such as dust, pollen, foods or drugs. Allergens are small antigens that commonly provoke an IgE antibody response. There are two types of bioinformatics-based allergen prediction. The first approach follows FAO/WHO Codex alimentarius guidelines and searches for sequence similarity. The second approach is based on identifying conserved allergenicity-related linear motifs. Both approaches assume that allergenicity is a linearly coded property. In the present study, we applied ACC pre-processing to sets of known allergens, developing alignment-independent models for allergen recognition based on the main chemical properties of amino acid sequences.Results: A set of 684 food, 1,156 inhalant and 555 toxin allergens was collected from several databases. A set of non-allergens from the same species were selected to mirror the allergen set. The amino acids in the protein sequences were described by three z-descriptors (z1, z2 and z3) and by auto- and cross-covariance (ACC) transformation were converted into uniform vectors. Each protein was presented as a vector of 45 variables. Five machine learning methods for classification were applied in the study to derive models for allergen prediction. The methods were: discriminant analysis by partial least squares (DA-PLS), logistic regression (LR), decision tree (DT), naïve Bayes (NB) and k nearest neighbours (kNN). The best performing model was derived by kNN at k = 3. It was optimized, cross-validated and implemented in a server named AllerTOP, freely accessible at http://www.pharmfac.net/allertop. AllerTOP also predicts the most probable route of exposure. In comparison to other servers for allergen prediction, AllerTOP outperforms them with 94% sensitivity.Conclusions: AllerTOP is the first alignment-free server for in silico prediction of allergens based on the main physicochemical properties of proteins. Significantly, as well allergenicity AllerTOP is able to predict the route of allergen exposure: food, inhalant or toxin. © 2013 Dimitrov et al.; licensee BioMed Central Ltd.

Ontology for performance measurement indicators’ comparison

Indicators are widely used by organizations as a way of evaluating, measuring and classifying organizational performance. As part of performance evaluation systems, indicators are often shared or compared across internal sectors or with other organizations. However, indicators can be vague and imprecise, and also can lack semantics, making comparisons with other indicators difficult. Thus, this paper presents a knowledge model based on an ontology that may be used to represent indicators semantically and generically, dealing with the imprecision and vagueness, and thus facilitating better comparison. Semantic technologies are shown to be suitable for this solution, so that it could be able to represent complex data involved in indicators comparison.

Design software architecture models using ontology

Software architecture plays an essential role in the high level description of a system design, where the structure and communication are emphasized. Despite its importance in the software engineering process, the lack of formal description and automated verification hinders the development of good software architecture models. In this paper, we present an approach to support the rigorous design and verification of software architecture models using the semantic web technology. We view software architecture models as ontology representations, where their structures and communication constraints are captured by the Web Ontology Language (OWL) and the Semantic Web Rule Language (SWRL). Specific configurations on the design are represented as concrete instances of the ontology, to which their structures and dynamic behaviors must conform. Furthermore, ontology reasoning tools can be applied to perform various automated verification on the design to ensure correctness, such as consistency checking, style recognition, and behavioral inference.

Ontology forecasting in scientific literature:semantic concepts prediction based on innovation-adoption priors

The ontology engineering research community has focused for many years on supporting the creation, development and evolution of ontologies. Ontology forecasting, which aims at predicting semantic changes in an ontology, represents instead a new challenge. In this paper, we want to give a contribution to this novel endeavour by focusing on the task of forecasting semantic concepts in the research domain. Indeed, ontologies representing scientific disciplines contain only research topics that are already popular enough to be selected by human experts or automatic algorithms. They are thus unfit to support tasks which require the ability of describing and exploring the forefront of research, such as trend detection and horizon scanning. We address this issue by introducing the Semantic Innovation Forecast (SIF) model, which predicts new concepts of an ontology at time t + 1, using only data available at time t. Our approach relies on lexical innovation and adoption information extracted from historical data. We evaluated the SIF model on a very large dataset consisting of over one million scientific papers belonging to the Computer Science domain: the outcomes show that the proposed approach offers a competitive boost in mean average precision-at-ten compared to the baselines when forecasting over 5 years.