Search results for "database"
showing 10 items of 2136 documents
Verifying a medical protocol with temporal graphs: the case of a nosocomial disease.
2014
Abstract Objective Our contribution focuses on the implementation of a formal verification approach for medical protocols with graphical temporal reasoning paths to facilitate the understanding of verification steps. Materials and methods Formal medical guideline specifications and background knowledge are represented through conceptual graphs, and reasoning is based on graph homomorphism. These materials explain the underlying principles or rationale that guide the functioning of verifications. Results An illustration of this proposal is made using a medical protocol defining guidelines for the monitoring and prevention of nosocomial infections. Such infections, which are acquired in the h…
Formal Modeling and Discrete-Time Analysis of BPEL Web Services
2008
International audience; Web services are increasingly used for building enterprise information systems according to the Service Oriented Architecture (SOA) paradigm. We propose in this paper a tool-equipped methodology allowing the formal modeling and analysis of Web services described in the BPEL language. The discrete-time transition systems modeling the behavior of BPEL descriptions are obtained by an exhaustive simulation based on a formalization of BPEL semantics using the Algebra of Timed Processes (ATP). These models are then analyzed by model checking value-based temporal logic properties using the CADP toolbox. The approach is illustrated with the design of a Web service for GPS na…
Detecting global and local hippocampal shape changes in Alzheimer's disease using statistical shape models.
2012
Item does not contain fulltext The hippocampus is affected at an early stage in the development of Alzheimer's disease (AD). With the use of structural magnetic resonance (MR) imaging, we can investigate the effect of AD on the morphology of the hippocampus. The hippocampal shape variations among a population can be usually described using statistical shape models (SSMs). Conventional SSMs model the modes of variations among the population via principal component analysis (PCA). Although these modes are representative of variations within the training data, they are not necessarily discriminative on labeled data or relevant to the differences between the subpopulations. We use the shape des…
PACS infrastructure supporting e-learning
2011
Digital imaging is becoming predominant in radiology. This has implications for teaching support, because conventional film-based concepts are now obsolete. The IHE Teaching File and Clinical Study Export (TCE) profile provides an excellent platform to enhance PACS infrastructure with educational functionality. This can be supplemented with dedicated e-learning tools.
Profiled support vector machines for antisense oligonucleotide efficacy prediction.
2004
Abstract Background This paper presents the use of Support Vector Machines (SVMs) for prediction and analysis of antisense oligonucleotide (AO) efficacy. The collected database comprises 315 AO molecules including 68 features each, inducing a problem well-suited to SVMs. The task of feature selection is crucial given the presence of noisy or redundant features, and the well-known problem of the curse of dimensionality. We propose a two-stage strategy to develop an optimal model: (1) feature selection using correlation analysis, mutual information, and SVM-based recursive feature elimination (SVM-RFE), and (2) AO prediction using standard and profiled SVM formulations. A profiled SVM gives d…
Pharmacophore Models Derived from Molecular Dynamics Simulations of Protein-Ligand Complexes: A Case Study
2018
A single, merged pharmacophore hypothesis is derived combining 2000 pharmacophore models obtained during a 20 ns molecular dynamics simulation of a protein-ligand complex with one pharmacophore model derived from the initial PDB structure. This merged pharmacophore model contains all features that are present during the simulation and statistical information about the dynamics of the pharmacophore features. Based on the dynamics of the pharmacophore features we derive two distinctive feature patterns resulting in two different pharmacophore models for the analyzed system – the first model consists of features that are obtained from the PDB structure and the second uses two features that ca…
Alzheimer: A Decade of Drug Design. Why Molecular Topology can be an Extra Edge?
2017
Background The last decade was characterized by a growing awareness about the severity of dementia in the field of age-related and no age-related diseases and about the importance to invest resources in the research of new, effective treatments. Among the dementias, Alzheimer's plays a substantial role because of its extremely high incidence and fatality. Several pharmacological strategies have been tried but still now, Alzheimer keeps being an untreatable disease. In literature, the number of QSAR related drug design attempts about new treatments for Alzheimer is huge, but only few results can be considered noteworthy. Providing a detailed analysis of the actual situation and reporting the…
The Repurposing of Old Drugs or Unsuccessful Lead Compounds by in Silico Approaches: New Advances and Perspectives
2015
Have you a compound in your lab, which was not successful against the designed target, or a drug that is no more attractive? The drug repurposing represents the right way to reconsider them. It can be defined as the modern and rationale approach of the traditional methods adopted in drug discovery, based on the knowledge, insight and luck, alias known as serendipity. This repurposing approach can be applied both in silico and in wet. In this review we report the molecular modeling facilities that can be of huge support in the repurposing of drugs and/or unsuccessful lead compounds. In the last decades, different methods were proposed to help the scientists in drug design and in drug repurpo…
Antibiotic as Ligand. Coordinating Behavior of the Cephalexin Towards Zn(II) and Cd(II) Ions
1987
The complex formation equilibria of Zn(II) and Cd(II) with cephalexin have been studied through potentiometric titrations. Experimental data were analyzed using the least squares computer program SUPERQUAD. The stability constants were 1g beta ZnCEX+ = 2.40, 1g beta Zn(CEX)(OH) = -4.54, 1g beta CdCEX+ = 2.18, and 1g beta Cd(CEX)(OH) = -5.18 (I = 0.1 M NaNO3), CEX complexes of formulae Zn(CEX)2(3)H2O and Cd(CEX)(OH)H2O have been synthesized and characterized by elemental analysis, IR spectra, conductivity measurements, and electronic and NMR spectra. The thermal behavior of the synthesized compounds were studied by TGA and DTA. We conclude that the metal ion interacts with the amido group of…
Combined effect of the DeltaPhe or DeltaAla residue and the p-nitroanilide group on a didehydropeptides conformation.
2007
Two series of dehydropeptides of the general formulae Boc-Gly-X-Phe-p-NA, Boc-Gly-Gly-X-Phe-p-NA, Gly-X-Gly-Phe-p-NA·TFA, and Boc-Gly-X-Gly-Phe-p-NA, with X = ΔZPhe and ΔAla, were studied with NMR in DMSO and CDCl3-DMSO, and with CD in MeOH, MeCN, and TFE. The NMR spectra measured in DMSO suggest that peptides with the ΔPhe residue next to Phe are folded whereas peptides with Gly between ΔPhe and Phe are less ordered. NMR spectra of ΔAla-containing peptides indicate that these peptides are flexible and their conformational equilibria are populated by many different conformations. The CD spectra show that conformational properties of the peptides studied are distinctly influenced by a mutual…