Direct Use of Information Extraction from Scientific Text for Modeling and Simulation in the Life Sciences

Purpose: To demonstrate how the information extracted from scientific text can be directly used in support of life science research projects. In modern digital-based research and academic libraries, librarians should be able to support data discovery and organization of digital entities in order to foster research projects effectively; thus we speculate that text mining and knowledge discovery tools could be of great assistance to librarians. Such tools simply enable librarians to overcome increasing complexity in the number as well as contents of scientific literature, especially in the emerging interdisciplinary fields of science. In this paper we present an example of how evidences extracted from scientific literature can be directly integrated into in silico disease models in support of drug discovery projects. Design/methodology/approach: The application of text-mining as well as knowledge discovery tools are explained in the form of a knowledge-based workflow for drug target candidate identification. Moreover, we propose an in silico experimentation framework for the enhancement of efficiency and productivity in the early steps of the drug discovery workflow. Findings: Our in silico experimentation workflow has been successfully applied to searching for hit and lead compounds in the World-wide In Silico Docking On Malaria (WISDOM) project and to finding novel inhibitor candidates. Practical implications: Direct extraction of biological information from text will ease the task of librarians in managing digital objects and supporting research projects. We expect that textual data will play an increasingly important role in evidence-based approaches taken by biomedical and translational researchers. Originality / value: Our proposed approach provides a practical example for the direct integration of text- and knowledge-based data into life science research projects, with the emphasis on its application by academic and research libraries in support of scientific projects

Towards Exascale Scientific Metadata Management

Advances in technology and computing hardware are enabling scientists from all areas of science to produce massive amounts of data using large-scale simulations or observational facilities. In this era of data deluge, effective coordination between the data production and the analysis phases hinges on the availability of metadata that describe the scientific datasets. Existing workflow engines have been capturing a limited form of metadata to provide provenance information about the identity and lineage of the data. However, much of the data produced by simulations, experiments, and analyses still need to be annotated manually in an ad hoc manner by domain scientists. Systematic and transparent acquisition of rich metadata becomes a crucial prerequisite to sustain and accelerate the pace of scientific innovation. Yet, ubiquitous and domain-agnostic metadata management infrastructure that can meet the demands of extreme-scale science is notable by its absence. To address this gap in scientific data management research and practice, we present our vision for an integrated approach that (1) automatically captures and manipulates information-rich metadata while the data is being produced or analyzed and (2) stores metadata within each dataset to permeate metadata-oblivious processes and to query metadata through established and standardized data access interfaces. We motivate the need for the proposed integrated approach using applications from plasma physics, climate modeling and neuroscience, and then discuss research challenges and possible solutions

BioModels Database: An enhanced, curated and annotated resource for published quantitative kinetic models

Background: Quantitative models of biochemical and cellular systems are used to answer a variety of questions in the biological sciences. The number of published quantitative models is growing steadily thanks to increasing interest in the use of models as well as the development of improved software systems and the availability of better, cheaper computer hardware. To maximise the benefits of this growing body of models, the field needs centralised model repositories that will encourage, facilitate and promote model dissemination and reuse. Ideally, the models stored in these repositories should be extensively tested and encoded in community-supported and standardised formats. In addition, the models and their components should be cross-referenced with other resources in order to allow their unambiguous identification. Description: BioModels Database http://www.ebi.ac.uk/biomodels/ is aimed at addressing exactly these needs. It is a freely-accessible online resource for storing, viewing, retrieving, and analysing published, peer-reviewed quantitative models of biochemical and cellular systems. The structure and behaviour of each simulation model distributed by BioModels Database are thoroughly checked; in addition, model elements are annotated with terms from controlled vocabularies as well as linked to relevant data resources. Models can be examined online or downloaded in various formats. Reaction network diagrams generated from the models are also available in several formats. BioModels Database also provides features such as online simulation and the extraction of components from large scale models into smaller submodels. Finally, the system provides a range of web services that external software systems can use to access up-to-date data from the database. Conclusions: BioModels Database has become a recognised reference resource for systems biology. It is being used by the community in a variety of ways; for example, it is used to benchmark different simulation systems, and to study the clustering of models based upon their annotations. Model deposition to the database today is advised by several publishers of scientific journals. The models in BioModels Database are freely distributed and reusable; the underlying software infrastructure is also available from SourceForge https://sourceforge.net/projects/biomodels/ under the GNU General Public License

Numerical simulation of the stress-strain state of the dental system

We present mathematical models, computational algorithms and software, which can be used for prediction of results of prosthetic treatment. More interest issue is biomechanics of the periodontal complex because any prosthesis is accompanied by a risk of overloading the supporting elements. Such risk can be avoided by the proper load distribution and prediction of stresses that occur during the use of dentures. We developed the mathematical model of the periodontal complex and its software implementation. This model is based on linear elasticity theory and allows to calculate the stress and strain fields in periodontal ligament and jawbone. The input parameters for the developed model can be divided into two groups. The first group of parameters describes the mechanical properties of periodontal ligament, teeth and jawbone (for example, elasticity of periodontal ligament etc.). The second group characterized the geometric properties of objects: the size of the teeth, their spatial coordinates, the size of periodontal ligament etc. The mechanical properties are the same for almost all, but the input of geometrical data is complicated because of their individual characteristics. In this connection, we develop algorithms and software for processing of images obtained by computed tomography (CT) scanner and for constructing individual digital model of the tooth-periodontal ligament-jawbone system of the patient. Integration of models and algorithms described allows to carry out biomechanical analysis on three-dimensional digital model and to select prosthesis design.Comment: 19 pages, 9 figure