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Saturday, October 25, 2014
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Fragment-Based Chemogenomics
Chris de Graaf, Gerdien de Kloe, Henry Vischer, Mark Verheij, Saskia Nijmeijer, Azra Delic, David Maussang, Ken Chow, Anitha Shanmugham, Paul England, Rogier Smits, Rob Leurs and Iwan de Esch

A proprietary and structurally diverse fragment library has been created and screened for a variety of Gprotein coupled receptors (GPCRs) and a number of other drug targets. The data allows for a fragment-based chemogenomics study to interrogate the interactions of GPCRs and their ligands.

Analytical and Chemical Knowledge Management Software for Drug Metabolism Science
Graham A. McGibbon, Karim Kassam, and Susan Ling

Characterizing metabolite structures and metabolic pathways is essential to understanding the potential biological implications of compounds in drug discovery.

Analytical and Chemical Knowledge Management Software for Drug Metabolism Science
Graham A. McGibbon, Karim Kassam, and Susan Ling

Characterizing metabolite structures and metabolic pathways is essential to understanding the potential biological implications of compounds in drug discovery.

In silico screening of new potential TCR/CollagenII-MHCII inhibitors against rheumatoid arthritis
Davide Pirolli, Francesco Ria, Bruno Giardina and Maria Cristina De Rosa

Residues 261-273 of type II collagen bound to the MHC class II allele HLA-DR4 play a crucial role in rheumatoid arthritis. The protein–protein interactions between TCR and CII-MHCII complex may therefore serve as targets for the development of new drugs against RA. The aim of this study is to develop a pharmacophore virtual screening followed by molecular docking and dynamics calculations leading to the identification of new TCR/CII-MHCII inhibitors.

SuperNatural: A Database of Available Natural Compounds
Melanie Füllbeck, Mathias Dunkel and Robert Preissner

The majority of marketed drugs are natural compounds or derivatives thereof. The compounds availability is often unclear. Therefore we have compiled a database of ~50,000 natural compounds. Starting point for in silico screenings are about 2,500 well-known, classified natural compounds or imported molecules. Possible medical applications can be detected and about three million conformers computed to account for the flexibility during usage of the 3D-superposition algorithm.

An improved data processing pipe-line for comprehensive H-NMR and X/MS -omics data
R. J. O. Torgrip, K. M. Åberg, E. Alm

In the post acqusition analysis of comprehensive -omics data the pre-processing pipe-line is crucial to extract the maximum possible amount of information from the data. Here we show a processing pipe-line for (1D)H-NMR and (2D)X/MS data comprising; feature detection, inter-sample feature alignment and internal-standard free normalization that outperforms today’s state-of-the-art processing schemes.

Alignment of 1H-NMR data using a Generalized Fuzzy Hough Transform
Erik Alm, Leonard Csenki, Ralf J.O. Torgrip, K. Magnus Åberg, Lars I. Nord, Ina Schuppe-Koistinen and Johan Lindberg

In metabolic profiling, multivariate data analysis techniques are used to interpret 1D 1H–NMR data. Multivariate data analysis techniques require that peaks are located in the same variables in every spectrum – this requirement is not met in native NMR spectra. Current state-of-the-art alignment algorithms are unable to align peaks when the spatial order of the peaks changes. We present the Fuzzy Generalized Hough Transform alignment which solves the alignment problem.

1H NMR for the Accurate Quantification of Analytical Reference Standards
Jan Schripsema, Denise Dagnino and Peter Verhaert

NMR can be used for the quantification of minute quantities of standard compounds. The high specificity of NMR signals permits absolute quantifications independent of the presence of impurities. The feasibility and limits of NMR application are demonstrated through the analysis of algal toxins and polar substances in butter.

Single Cell Analysis of Voltage-gated Potassium Channels for Electrophysiological Properties of Rat Hypothalamic Paraventricular Nucleus Neurons
Seul Ki Lee, Sora Lee, Seung Yub Shin, Pan Dong Ryu, So Yeong Lee

The hypothalamic paraventricular nucleus (PVN), an integrating site in the regulation of neuroendocrine and autonomic nervous systems, is composed of heterogeneous neurons, type I and type II, based on their electrophysiological properties. Single cell real-time RT-PCR analysis was made to investigate the molecular basis underlying the properties. The results suggest that Kv1.3, Kv4.2 and Kv4.3 potassium channels are the potential candidates in determining the electrophysiological properties in

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Scientific News
Microscopic “Walkers” Find Their Way Across Cell Surfaces
Technology could provide a way to deliver probes or drugs to cell structures without outside guidance.
Study Investigates Inherent Contamination in Deep Well Microplates
Study gives data on microplates from numerous manufacturers based in Europe, USA and China.
Culture System Replicates Course Of Alzheimer’s Disease
Three-dimensional system should significantly reduce time and costs of drug development.
New Technique Yields Drug, Biomedical Test Results in One Minute
Slug flow microextraction makes it possible to quickly detect the presence of drugs or to monitor certain medical conditions using only a single drop of blood or urine.
New Clues For Early Colorectal Cancer Detection
Study identifies new biomarkers which could help detect colorectal cancer.
New 'Lab-on-a-Chip' Could Revolutionize Early Diagnosis of Cancer
Faster result times, reduced costs, minimal sample demands and better sensitivity of analysis.
NanoString, Brigham and Women’s Hospital Collaborate
Research collaboration to accelerate translation of genomic discoveries into clinical diagnostics in oncology.
‘Tissue Chip’ to Screen Neurological Toxins
UW-Madison team are developing a faster, more affordable way to screen for neural toxins.
Improving Korean Wheat
Dae Wook Kim learns genetic screening techniques to develop a line of Korean wheat.
Blood Test May Help Determine Psychosis Risk
A study led by University of North Carolina at Chapel Hill researchers represents an important step forward in the accurate diagnosis of people who are experiencing the earliest stages of psychosis.
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