Semantic Web integration of Cheminformatics resources with the SADI framework

<p>Abstract</p> <p>Background</p> <p>The diversity and the largely independent nature of chemical research efforts over the past half century are, most likely, the major contributors to the current poor state of chemical computational resource and database interoperability. While open software for chemical format interconversion and database entry cross-linking have partially addressed database interoperability, computational resource integration is hindered by the great diversity of software interfaces, languages, access methods, and platforms, among others. This has, in turn, translated into limited reproducibility of computational experiments and the need for application-specific computational workflow construction and semi-automated enactment by human experts, especially where emerging interdisciplinary fields, such as systems chemistry, are pursued. Fortunately, the advent of the Semantic Web, and the very recent introduction of RESTful Semantic Web Services (SWS) may present an opportunity to integrate all of the existing computational and database resources in chemistry into a machine-understandable, unified system that draws on the entirety of the Semantic Web.</p> <p>Results</p> <p>We have created a prototype framework of Semantic Automated Discovery and Integration (SADI) framework SWS that exposes the QSAR descriptor functionality of the Chemistry Development Kit. Since each of these services has formal ontology-defined input and output classes, and each service consumes and produces RDF graphs, clients can automatically reason about the services and available reference information necessary to complete a given overall computational task specified through a simple SPARQL query. We demonstrate this capability by carrying out QSAR analysis backed by a simple formal ontology to determine whether a given molecule is drug-like. Further, we discuss parameter-based control over the execution of SADI SWS. Finally, we demonstrate the value of computational resource envelopment as SADI services through service reuse and ease of integration of computational functionality into formal ontologies.</p> <p>Conclusions</p> <p>The work we present here may trigger a major paradigm shift in the distribution of computational resources in chemistry. We conclude that envelopment of chemical computational resources as SADI SWS facilitates interdisciplinary research by enabling the definition of computational problems in terms of ontologies and formal logical statements instead of cumbersome and application-specific tasks and workflows.</p

Strategies for Managing Linked Enterprise Data

Data, information and knowledge become key assets of our 21st century economy. As a result, data and knowledge management become key tasks with regard to sustainable development and business success. Often, knowledge is not explicitly represented residing in the minds of people or scattered among a variety of data sources. Knowledge is inherently associated with semantics that conveys its meaning to a human or machine agent. The Linked Data concept facilitates the semantic integration of heterogeneous data sources. However, we still lack an effective knowledge integration strategy applicable to enterprise scenarios, which balances between large amounts of data stored in legacy information systems and data lakes as well as tailored domain specific ontologies that formally describe real-world concepts. In this thesis we investigate strategies for managing linked enterprise data analyzing how actionable knowledge can be derived from enterprise data leveraging knowledge graphs. Actionable knowledge provides valuable insights, supports decision makers with clear interpretable arguments, and keeps its inference processes explainable. The benefits of employing actionable knowledge and its coherent management strategy span from a holistic semantic representation layer of enterprise data, i.e., representing numerous data sources as one, consistent, and integrated knowledge source, to unified interaction mechanisms with other systems that are able to effectively and efficiently leverage such an actionable knowledge. Several challenges have to be addressed on different conceptual levels pursuing this goal, i.e., means for representing knowledge, semantic data integration of raw data sources and subsequent knowledge extraction, communication interfaces, and implementation. In order to tackle those challenges we present the concept of Enterprise Knowledge Graphs (EKGs), describe their characteristics and advantages compared to existing approaches. We study each challenge with regard to using EKGs and demonstrate their efficiency. In particular, EKGs are able to reduce the semantic data integration effort when processing large-scale heterogeneous datasets. Then, having built a consistent logical integration layer with heterogeneity behind the scenes, EKGs unify query processing and enable effective communication interfaces for other enterprise systems. The achieved results allow us to conclude that strategies for managing linked enterprise data based on EKGs exhibit reasonable performance, comply with enterprise requirements, and ensure integrated data and knowledge management throughout its life cycle

Internet based molecular collaborative and publishing tools

The scientific electronic publishing model has hitherto been an Internet based delivery of electronic articles that are essentially replicas of their paper counterparts. They contain little in the way of added semantics that may better expose the science, assist the peer review process and facilitate follow on collaborations, even though the enabling technologies have been around for some time and are mature. This thesis will examine the evolution of chemical electronic publishing over the past 15 years. It will illustrate, which the help of two frameworks, how publishers should be exploiting technologies to improve the semantics of chemical journal articles, namely their value added features and relationships with other chemical resources on the Web. The first framework is an early exemplar of structured and scalable electronic publishing where a Web content management system and a molecular database are integrated. It employs a test bed of articles from several RSC journals and supporting molecular coordinate and connectivity information. The value of converting 3D molecular expressions in chemical file formats, such as the MOL file, into more generic 3D graphics formats, such as Web3D, is assessed. This exemplar highlights the use of metadata management for bidirectional hyperlink maintenance in electronic publishing. The second framework repurposes this metadata management concept into a Semantic Web application called SemanticEye. SemanticEye demonstrates how relationships between chemical electronic articles and other chemical resources are established. It adapts the successful semantic model used for digital music metadata management by popular applications such as iTunes. Globally unique identifiers enable relationships to be established between articles and other resources on the Web and SemanticEye implements two: the Document Object Identifier (DOI) for articles and the IUPAC International Chemical Identifier (InChI) for molecules. SemanticEye’s potential as a framework for seeding collaborations between researchers, who have hitherto never met, is explored using FOAF, the friend-of-a-friend Semantic Web standard for social networks

Enhancing Virtual Ontology Based Access over Tabular Data with Morph-CSV

Ontology-Based Data Access (OBDA) has traditionally focused on providing a unified view of heterogeneous datasets, either by materializing integrated data into RDF or by performing on-the fly querying via SPARQL query translation. In the specific case of tabular datasets represented as several CSV or Excel files, query translation approaches have been applied by considering each source as a single table that can be loaded into a relational database management system (RDBMS). Nevertheless, constraints over these tables are not represented; thus, neither consistency among attributes nor indexes over tables are enforced. As a consequence, efficiency of the SPARQL-to-SQL translation process may be affected, as well as the completeness of the answers produced during the evaluation of the generated SQL query. Our work is focused on applying implicit constraints on the OBDA query translation process over tabular data. We propose Morph-CSV, a framework for querying tabular data that exploits information from typical OBDA inputs (e.g., mappings, queries) to enforce constraints that can be used together with any SPARQL-to-SQL OBDA engine. Morph-CSV relies on both a constraint component and a set of constraint operators. For a given set of constraints, the operators are applied to each type of constraint with the aim of enhancing query completeness and performance. We evaluate Morph-CSV in several domains: e-commerce with the BSBM benchmark; transportation with a benchmark using the GTFS dataset from the Madrid subway; and biology with a use case extracted from the Bio2RDF project. We compare and report the performance of two SPARQL-to-SQL OBDA engines, without and with the incorporation of MorphCSV. The observed results suggest that Morph-CSV is able to speed up the total query execution time by up to two orders of magnitude, while it is able to produce all the query answers

The Chemical Information Ontology: Provenance and Disambiguation for Chemical Data on the Biological Semantic Web

Cheminformatics is the application of informatics techniques to solve chemical problems in silico. There are many areas in biology where cheminformatics plays an important role in computational research, including metabolism, proteomics, and systems biology. One critical aspect in the application of cheminformatics in these fields is the accurate exchange of data, which is increasingly accomplished through the use of ontologies. Ontologies are formal representations of objects and their properties using a logic-based ontology language. Many such ontologies are currently being developed to represent objects across all the domains of science. Ontologies enable the definition, classification, and support for querying objects in a particular domain, enabling intelligent computer applications to be built which support the work of scientists both within the domain of interest and across interrelated neighbouring domains. Modern chemical research relies on computational techniques to filter and organise data to maximise research productivity. The objects which are manipulated in these algorithms and procedures, as well as the algorithms and procedures themselves, enjoy a kind of virtual life within computers. We will call these information entities. Here, we describe our work in developing an ontology of chemical information entities, with a primary focus on data-driven research and the integration of calculated properties (descriptors) of chemical entities within a semantic web context. Our ontology distinguishes algorithmic, or procedural information from declarative, or factual information, and renders of particular importance the annotation of provenance to calculated data. The Chemical Information Ontology is being developed as an open collaborative project. More details, together with a downloadable OWL file, are available at http://code.google.com/p/semanticchemistry/ (license: CC-BY-SA)

Ontology of core data mining entities

In this article, we present OntoDM-core, an ontology of core data mining entities. OntoDM-core defines themost essential datamining entities in a three-layered ontological structure comprising of a specification, an implementation and an application layer. It provides a representational framework for the description of mining structured data, and in addition provides taxonomies of datasets, data mining tasks, generalizations, data mining algorithms and constraints, based on the type of data. OntoDM-core is designed to support a wide range of applications/use cases, such as semantic annotation of data mining algorithms, datasets and results; annotation of QSAR studies in the context of drug discovery investigations; and disambiguation of terms in text mining. The ontology has been thoroughly assessed following the practices in ontology engineering, is fully interoperable with many domain resources and is easy to extend

Sparq2l:towards support for subgraph extraction queries in rdf databases

Many applications in analytical domains often have the need to “connect the dots ” i.e., query about the structure of data. In bioinformatics for example, it is typical to want to query about interactions between proteins. The aim of such queries is to “extract ” relationships between entities i.e. paths from a data graph. Often, such queries will specify certain constraints that qualifying results must satisfy e.g. paths involving a set of mandatory nodes. Unfortunately, most present day Semantic Web query languages including the current draft of the anticipated recommendation SPARQL, lack the ability to express queries about arbitrary path structures in data. In addition, many systems that support some limited form of path queries rely on main memory graph algorithms limiting their applicability to very large scale graphs. In this paper, we present an approach for supporting Path Extraction queries. Our proposal comprises (i) a query language SPARQ2L which extends SPARQL with path variables and path variable constraint expressions, and (ii) a novel query evaluation framework based on efficient algebraic techniques for solving path problems which allows for path queries to be efficiently evaluated on disk resident RDF graphs. The effectiveness of our proposal is demonstrated by a performance evaluation of our approach on both real world and synthetic datasets

Knowledge Graph Question Answering for Materials Science (KGQA4MAT): Developing Natural Language Interface for Metal-Organic Frameworks Knowledge Graph (MOF-KG)

We present a comprehensive benchmark dataset for Knowledge Graph Question Answering in Materials Science (KGQA4MAT), with a focus on metal-organic frameworks (MOFs). A knowledge graph for metal-organic frameworks (MOF-KG) has been constructed by integrating structured databases and knowledge extracted from the literature. To enhance MOF-KG accessibility for domain experts, we aim to develop a natural language interface for querying the knowledge graph. We have developed a benchmark comprised of 161 complex questions involving comparison, aggregation, and complicated graph structures. Each question is rephrased in three additional variations, resulting in 644 questions and 161 KG queries. To evaluate the benchmark, we have developed a systematic approach for utilizing ChatGPT to translate natural language questions into formal KG queries. We also apply the approach to the well-known QALD-9 dataset, demonstrating ChatGPT's potential in addressing KGQA issues for different platforms and query languages. The benchmark and the proposed approach aim to stimulate further research and development of user-friendly and efficient interfaces for querying domain-specific materials science knowledge graphs, thereby accelerating the discovery of novel materials.Comment: In 17th International Conference on Metadata and Semantics Research, October 202

Enabling Web-scale data integration in biomedicine through Linked Open Data

The biomedical data landscape is fragmented with several isolated, heterogeneous data and knowledge sources, which use varying formats, syntaxes, schemas, and entity notations, existing on the Web. Biomedical researchers face severe logistical and technical challenges to query, integrate, analyze, and visualize data from multiple diverse sources in the context of available biomedical knowledge. Semantic Web technologies and Linked Data principles may aid toward Web-scale semantic processing and data integration in biomedicine. The biomedical research community has been one of the earliest adopters of these technologies and principles to publish data and knowledge on the Web as linked graphs and ontologies, hence creating the Life Sciences Linked Open Data (LSLOD) cloud. In this paper, we provide our perspective on some opportunities proffered by the use of LSLOD to integrate biomedical data and knowledge in three domains: (1) pharmacology, (2) cancer research, and (3) infectious diseases. We will discuss some of the major challenges that hinder the wide-spread use and consumption of LSLOD by the biomedical research community. Finally, we provide a few technical solutions and insights that can address these challenges. Eventually, LSLOD can enable the development of scalable, intelligent infrastructures that support artificial intelligence methods for augmenting human intelligence to achieve better clinical outcomes for patients, to enhance the quality of biomedical research, and to improve our understanding of living systems