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In silico Identification of Metabolic Soft Spots: Case Study Using ACD/ADME Suite Software
Justas Dapkunas, Andrius Sazonovas, Remigijus Didziapetris and Pranas Japertas

Metabolic stability, determined in liver microsomes, is one of the primary assays used in early drug discovery. A key factor limiting compound half-life is the cytochrome P450 mediated metabolism. High clearance by these enzymes implies a higher and more frequent dosing as well as poses a risk for individual variations in exposure.

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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.

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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.

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Development and Validation of a Novel Post-Thaw Recovery Media for Human Cryopreserved Hepatocytes
Jie Wang, Rongjun Zuo, Haiyan Xia, Sweta N. Parikh, Mercyanne Andes, Charles L. Crespi and Christopher J. Patten

BD Biosciences has developed and validated a new post-thaw recovery medium for human cryopreserved hepatocytes. The recovery medium maintains hepatocyte post-thaw functions while improving cell health and recovery. The newly developed recovery medium was optimized with BD Gentest™ human inducible cryohepatocytes for viability and recovery.

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Probabilistic Predictive Model of the Human Liver Microsomal Metabolism Regioselectivity
Justas Dapkunas, Andrius Sazonovas, Pranas Japertas

Analytical identification of metabolites for a drug candidate is usually a time consuming and low-throughput task which is performed only in late drug development phases.Therefore, the ability to predict possible sites of human liver microsomal metabolism using in silico techniques would be highly beneficial for any medicinal chemist.

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Fully Automated LC-MS/MS-based Determination of Bosentanand its Metabolites in Dried Blood Spots using the SCAP™ DBS System
Mirko Glinski, Norbert Ganz, Jasper Dingemanse, Laurent Nicolas and Werner Döbelin

Dried Blood Spot (DBS) analysis is a very promising alternative to conventional whole blood and plasma analysis used in drug discovery and development or later in therapeutic drug monitoring with well documented advantages.

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AN INTEGRATED 1H NMR, GC-MS AND HPLC-(ESI/TOF) BASED METABOLOMICS APPROACH TO THE STUDY OF ACUTE EXERCISE IN HUMAN SERUM METABOLOME

There is an increasing concern about the different response and effect that acute exercise induces on diabetic people and a novel insight into this effect can be performed using a metabolomic approach. Metabolomic is becoming widely spread used as a new and powerful tool for discerning significant changes at metabolic level. In this study we aimed to perform a non-targeted analysis and to identify metabolic differences arisen after 30 minutes of acute exercise in both young men suffering from Ty

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Nucleic Acid Reagents and Experimental Results in the NCBI Probe Database
Svetlana Iazvovskaia, Ilene Karsch Mizrachi, Kirill Rotmistrovsky, and Savani Tatake

Five years ago, the NCBI Probe database (ProbeDB) was established to provide a centralized archive of molecular probes used in biomedical applications. Currently ProbeDB contains around 10 million probes of 65 types including gene silencing agents, in situ hybridization probes, and probes for variation analysis and genome mapping. Presently, ProbeDB is the largest and most extensive database of this type available in public domain.

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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.

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Scientific News
Accessing Metabolic Information with Mass Spec
Scientists at the Helmholtz Zentrum München have developed a new mass spectrometry imaging method which, for the first time, makes it possible to analyze hundreds of metabolites in fixed tissue samples.
Improving Tumour Therapy with Nanoparticles
UHN nanoparticle called PEARLs is a promising utilisation of photo-thermal therapy for cancer treatment.
Exosome Research and Quality Control Using ZetaView
Particle Matrix's ZetaView particle characterisation system used by Cell Guidance Systems for exosome research.
Natural Metabolite Can Suppress Inflammation
An international group of scientists from US, Canada, Germany and Russia has revealed a substance produced in humans that can suppress the pro-inflammatory activity of macrophages – specific cells of immune system.
Some Women With PCOS May Have Adrenal Disorder
Researchers at NIH have found that a subgroup of women with PCOS, a leading cause of infertility, may produce excess adrenal hormones.
Making Metabolite Identification More Efficient
Metasense combines the industry's most-comprehensive metabolic transformation prediction with efficient analysis of LC/MS analytical measurements to identify, visualize, and report chemical biotransformations.
Mothers Obesity Could be Passed on in mtDNA
Obesity can predispose offspring in multiple generations to metabolic problems.
ASMS 2016: Targeting Mass Spectrometry Tools for the Masses
The expanding application range of MS in life sciences, food, energy, and health sciences research was highlighted at this year's ASMS meeting in San Antonio, Texas.
What Makes a Good Scientist?
It’s the journey, not just the destination that counts as a scientist when conducting research.
Copper is Key in Burning Fat
Berkeley Lab scientist says results could provide new target for obesity research.
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