Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential

Contreras Cortés, Francisco y Cámara Serrano, Juan Antonio: La jerarquización social en la Edad del Bronce del Alto Guadalquivir (España). El poblado de Peñalosa (Baños de la Encina, Jaén)

La denominada cultura argárica ha sido desde siempre uno de los focos más atractivos de la Prehistoria peninsular. El libro que tenemos entre las manos aporta un grano de arena más al conocimiento de esta cultura, pero atendiendo a uno de los grupos geográficamente más periféricos, lo que complementa los trabajos que desde mucho tiempo atrás se vienen realizando en diversos puntos del SE peninsular, área nuclear de este fenómeno.

Horno doméstico prerromano en Guadalimar del Caudillo (Linares, Jaén)

Dentro del Programa de Investigación Protohistórica de la Península Ibérica tuvimos ocasión de excavar, en junio de 1975, una zona de vertederos situada en la margen izquierda del río Guadalimar, enfrente mismo de la meseta donde se halla ubicada la ciudad de Cástulo, a la altura de la denominada Torre de Santa Eufemia. El interés del yacimiento residía no tanto en tratarse de un centro de producción de cerámica ibérica de gran envergadura, a juzgar por lo que podía deducirse a primera vista, sino por los datos que podía aportar para un mejor conocimiento del desarrollo y evolución de diversos tipos cerámicos (monocromos, bicromos, de barniz rojo, con y sin estampillas) presentes en Cástulo e íntimamente conectados con materiales de otros yacimientos del Alto Guadalquivir (Castellones de Ceal, La Guardia, Galera). En esta primera campaña se realizaron dos cortes que dieron por resultado la localización y exploración de parte de dos vertederos distintos, vertederos que descansaban, por lo menos en parte, sobre un estrato de habitación; decimos en parte porque en el corte 2 pudimos observar que el extremo del vertedero, pasando por encima de dos muros, venía a morir junto a un tercer muro superpuesto a uno de los dos citados.

Automatic filtering and substantiation of drug safety signals

Drug safety issues pose serious health threats to the population and constitute a major cause of mortality worldwide. Due to the prominent implications to both public health and the pharmaceutical industry, it is of great importance to unravel the molecular mechanisms by which an adverse drug reaction can be potentially elicited. These mechanisms can be investigated by placing the pharmaco-epidemiologically detected adverse drug reaction in an information-rich context and by exploiting all currently available biomedical knowledge to substantiate it. We present a computational framework for the biological annotation of potential adverse drug reactions. First, the proposed framework investigates previous evidences on the drug-event association in the context of biomedical literature (signal filtering). Then, it seeks to provide a biological explanation (signal substantiation) by exploring mechanistic connections that might explain why a drug produces a specific adverse reaction. The mechanistic connections include the activity of the drug, related compounds and drug metabolites on protein targets, the association of protein targets to clinical events, and the annotation of proteins (both protein targets and proteins associated with clinical events) to biological pathways. Hence, the workflows for signal filtering and substantiation integrate modules for literature and database mining, in silico drug-target profiling, and analyses based on gene-disease networks and biological pathways. Application examples of these workflows carried out on selected cases of drug safety signals are discussed. The methodology and workflows presented offer a novel approach to explore the molecular mechanisms underlying adverse drug reactions

The EU-ADR Web Platform: delivering advanced pharmacovigilance tools

PURPOSE: Pharmacovigilance methods have advanced greatly during the last decades, making post-market drug assessment an essential drug evaluation component. These methods mainly rely on the use of spontaneous reporting systems and health information databases to collect expertise from huge amounts of real-world reports. The EU-ADR Web Platform was built to further facilitate accessing, monitoring and exploring these data, enabling an in-depth analysis of adverse drug reactions risks.METHODS: The EU-ADR Web Platform exploits the wealth of data collected within a large-scale European initiative, the EU-ADR project. Millions of electronic health records, provided by national health agencies, are mined for specific drug events, which are correlated with literature, protein and pathway data, resulting in a rich drug-event dataset. Next, advanced distributed computing methods are tailored to coordinate the execution of data-mining and statistical analysis tasks. This permits obtaining a ranked drug-event list, removing spurious entries and highlighting relationships with high risk potential.RESULTS: The EU-ADR Web Platform is an open workspace for the integrated analysis of pharmacovigilance datasets. Using this software, researchers can access a variety of tools provided by distinct partners in a single centralized environment. Besides performing standalone drug-event assessments, they can also control the pipeline for an improved batch analysis of custom datasets. Drug-event pairs can be substantiated and statistically analysed within the platform's innovative working environment.CONCLUSIONS: A pioneering workspace that helps in explaining the biological path of adverse drug reactions was developed within the EU-ADR project consortium. This tool, targeted at the pharmacovigilance community, is available online at https://bioinformatics.ua.pt/euadr/. Copyright © 2012 John Wiley & Sons, Ltd.