PDB-Explorer: a web-based interactive map of the protein data bank in shape space

Background The RCSB Protein Data Bank (PDB) provides public access to experimentally determined 3D-structures of biological macromolecules (proteins, peptides and nucleic acids). While various tools are available to explore the PDB, options to access the global structural diversity of the entire PDB and to perceive relationships between PDB structures remain very limited. Methods A 136-dimensional atom pair 3D-fingerprint for proteins (3DP) counting categorized atom pairs at increasing through-space distances was designed to represent the molecular shape of PDB-entries. Nearest neighbor searches examples were reported exemplifying the ability of 3DP-similarity to identify closely related biomolecules from small peptides to enzyme and large multiprotein complexes such as virus particles. The principle component analysis was used to obtain the visualization of PDB in 3DP-space. Results The 3DP property space groups proteins and protein assemblies according to their 3D-shape similarity, yet shows exquisite ability to distinguish between closely related structures. An interactive website called PDB-Explorer is presented featuring a color-coded interactive map of PDB in 3DP-space. Each pixel of the map contains one or more PDB-entries which are directly visualized as ribbon diagrams when the pixel is selected. The PDB-Explorer website allows performing 3DP-nearest neighbor searches of any PDB-entry or of any structure uploaded as protein-type PDB file. All functionalities on the website are implemented in JavaScript in a platform-independent manner and draw data from a server that is updated daily with the latest PDB additions, ensuring complete and up-to-date coverage. The essentially instantaneous 3DP-similarity search with the PDB-Explorer provides results comparable to those of much slower 3D-alignment algorithms, and automatically clusters proteins from the same superfamilies in tight groups. Conclusion A chemical space classification of PDB based on molecular shape was obtained using a new atom-pair 3D-fingerprint for proteins and implemented in a web-based database exploration tool comprising an interactive color-coded map of the PDB chemical space and a nearest neighbor search tool. The PDB-Explorer website is freely available at www.​cheminfo.​org/​pdbexplorer and represents an unprecedented opportunity to interactively visualize and explore the structural diversity of the PDB.

Measuring the promise of open data: Development of the Impact Monitoring Framework

It is a challenge to measure the impact of releasing data to the public since the effects may not be directly linked to particular open data activities or substantial impact may only occur several years after publishing the data. This paper proposes a framework to assess the impact of releasing open data by applying the Social Return on Investment (SROI) approach. SROI was developed for organizations intended to generate social and environmental benefits thus fitting the purpose of most open data initiatives. We link the four steps of SROI (input, output, outcome, impact) with the 14 high-value data categories of the G8 Open Data Charter to create a matrix of open data examples, activities, and impacts in each of the data categories. This Impact Monitoring Framework helps data providers to navigate the impact space of open data laying out the conceptual basis for further research.

Using Provenance for Quality Assessment and Repair in Linked Open Data

As the number of data sources publishing their data on the Web of Data is growing, we are experiencing an immense growth of the Linked Open Data cloud. The lack of control on the published sources, which could be untrustworthy or unreliable, along with their dynamic nature that often invalidates links and causes conflicts or other discrepancies, could lead to poor quality data. In order to judge data quality, a number of quality indicators have been proposed, coupled with quality metrics that quantify the “quality level” of a dataset. In addition to the above, some approaches address how to improve the quality of the datasets through a repair process that focuses on how to correct invalidities caused by constraint violations by either removing or adding triples. In this paper we argue that provenance is a critical factor that should be taken into account during repairs to ensure that the most reliable data is kept. Based on this idea, we propose quality metrics that take into account provenance and evaluate their applicability as repair guidelines in a particular data fusion setting.

Publishing Orthology and Diseases Information in the Linked Open Data Cloud

The Linked Data initiative offers a straight method to publish structured data in the World Wide Web and link it to other data, resulting in a world wide network of semantically codified data known as the Linked Open Data cloud. The size of the Linked Open Data cloud, i.e. the amount of data published using Linked Data principles, is growing exponentially, including life sciences data. However, key information for biological research is still missing in the Linked Open Data cloud. For example, the relation between orthologs genes and genetic diseases is absent, even though such information can be used for hypothesis generation regarding human diseases. The OGOLOD system, an extension of the OGO Knowledge Base, publishes orthologs/diseases information using Linked Data. This gives the scientists the ability to query the structured information in connection with other Linked Data and to discover new information related to orthologs and human diseases in the cloud.

Estudio de las posibilidades de los datos abiertos enlazados (Linked Open Data) para la realización de mashups de ámbito geográfico.

La web ha sufrido una drástica transformación en los últimos años, debido principalmente a su popularización y a la enorme cantidad de información que alberga. Debido a estos factores se ha dado el salto de la denominada Web de Documentos, a la Web Semántica, donde toda la información está relacionada con otra. Las principales ventajas de la información enlazada estriban en la facilidad de reutilización, accesibilidad y disponibilidad para ser encontrada por el usuario. En este trabajo se pretende poner de manifiesto la utilidad de los datos enlazados aplicados al ámbito geográfico y mostrar como pueden ser empleados hoy en día. Para ello se han explotado datos enlazados de carácter espacial provenientes de diferentes fuentes, a través de servidores externos o endpoints SPARQL. Además de eso se ha trabajado con un servidor privado capaz de proporcionar información enlazada almacenada en un equipo personal. La explotación de información enlazada se ha implementado en una aplicación web en lenguaje JavaScript, tratando de abstraer totalmente al usuario del tratamiento de los datos a nivel interno de la aplicación. Esta aplicación cuenta además con algunos módulos y opciones capaces de interactuar con las consultas realizadas a los servidores, consiguiendo un entorno más intuitivo y agradable para el usuario. ABSTRACT: In recent years the web has suffered a drastic transformation because of the popularization and the huge amount of stored information. Due to these factors it has gone from Documents web to Semantic web, where the data are linked. The main advantages of Linked Data lie in the ease of his reuse, accessibility and availability to be located by users. The aim of this research is to highlight the usefulness of the geographic linked data and show how can be used at present time. To get this, the spatial linked data coming from several sources have been managed through external servers or also called endpoints. Besides, it has been worked with a private server able to provide linked data stored in a personal computer. The use of linked data has been implemented in a JavaScript web application, trying completely to abstract the internally data treatment of the application to make the user ignore it. This application has some modules and options that are able to interact with the queries made to the servers, getting a more intuitive and kind environment for users.

Una aproximación a la integración en Open Data de los recursos INSPIRE de la IDEE.

Este trabajo, «Una aproximación a Ia integración en Open Data de los recursos Inspire de Ia IDEE », tiene por objetivo el construir un puente entre las Infraestructuras de Datos Espaciales (IDE) y el mundo de los «datos abiertos » aprovechando el marco legal de la Reutilización de la Información del Sector Público (RISP). Tras analizar qué es RISP y en particular los datos abiertos, y cómo se implementa en distintas Administraciones, se estudian los requisitos técnicos y legales necesarios para construir el «traductor» que permita canalizar la información IDE en el portal central de reutilización de información español datos.gob.es, dando una mayor visibilidad a los recursos INSPIRE. El trabajo se centra específicamente en dos puntos: en primer lugar en proporcionar y documentar la solución técnica que sirva en primera instancia para que el Instituto Geográfico Nacional aporte con más eficiencia sus recursos a datos.gob.es. En segundo lugar, a estudiar la aplicabilidad de esta misma solución al ámbito de la IDE de España (IDEE), señalando problemas detectados en el análisis de su contenido y sugiriendo recomendaciones para minimizar los problemas de su potencial reutilización. ABSTRACT: This work titled «Analysis of the integration of INSPIRE resources coming from Spanish Spatial Data Infrastructure within the National Public Sector Information portal», aims to build a bridge between the Spatial Data Infrastructures (SDI ) and the world of "Open Data" taking advantage of the legal framework on the Re-use of Public Sector Information (PSI) . After analyzing what PSI reuse and Open Data is and how it is implemented by different administrations, a study to extract the technical and legal requirements is done to build the "translator" that will allow adding SDI resources within the Spanish portal for the PSI reuse data .gob.es while giving greater visibility to INSPIRE. This document specifically focuses on two aspects: first to provide and document the technical solution that serves primarily for the National Geographic Institute to supply more efficiently its resources to datos.gob.es. Secondly, to study the applicability of the proposed solution to the whole Spanish SDI (IDEE), noting identified problems and suggesting recommendations to minimize problems of its potential reuse.

Impact of standards in European open data catalogues: a multilingual perspective of DCAT

Within the European Union, member states are setting up official data catalogues as entry points to access PSI (Public Sector Information). In this context, it is important to describe the metadata of these data portals, i.e., of data catalogs, and allow for interoperability among them. To tackle these issues, the Government Linked Data Working Group developed DCAT (Data Catalog Vocabulary), an RDF vocabulary for describing the metadata of data catalogs. This topic report analyzes the current use of the DCAT vocabulary in several European data catalogs and proposes some recommendations to deal with an inconsistent use of the metadata across countries. The enrichment of such metadata vocabularies with multilingual descriptions, as well as an account for cultural divergences, is seen as a necessary step to guarantee interoperability and ensure wider adoption.

Best practises for multilingual linked open data: a community effort

The W3C Best Practises for Multilingual Linked Open Data community group was born one year ago during the last MLW workshop in Rome. Nowadays, it continues leading the effort of a numerous community towards acquiring a shared view of the issues caused by multilingualism on the Web of Data and their possible solutions. Despite our initial optimism, we found the task of identifying best practises for ML-LOD a difficult one, requiring a deep understanding of the Web of Data in its multilingual dimension and in its practical problems. In this talk we will review the progresses of the group so far, mainly in the identification and analysis of topics, use cases, and design patterns, as well as the future challenges.

PDB-REPRDB: a database of representative protein chains from the Protein Data Bank (PDB)

PDB-REPRDB is a database of representative protein chains from the Protein Data Bank (PDB). The previous version of PDB-REPRDB provided 48 representative sets, whose similarity criteria were predetermined, on the WWW. The current version is designed so that the user may obtain a quick selection of representative chains from PDB. The selection of representative chains can be dynamically configured according to the user’s requirement. The WWW interface provides a large degree of freedom in setting parameters, such as cut-off scores of sequence and structural similarity. One can obtain a representative list and classification data of protein chains from the system. The current database includes 20 457 protein chains from PDB entries (August 6, 2000). The system for PDB-REPRDB is available at the Parallel Protein Information Analysis system (PAPIA) WWW server (http://www.rwcp.or.jp/papia/).

Research input for computer simulation of automobile collisions. Volume I: development of data bank. Final report.

National Highway Traffic Safety Administration, Washington, D.C.