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Transforming Analytical Data into Knowledge with Software for Metabolite Studies
Tara Sinclair, Graham A. McGibbon and Susan Ling

ACD/Labs has been developing specialized software for chemical and pharmaceutical research for over 16 years. Their expertise includes multi-technique, multi-instrument data handling, knowledge management of analytical and separations data, chemical drawing, and prediction software for a range of chemical properties as well as spectra and chromatograms.

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QSAR Model of Regioselectivity of Metabolism in Human Liver Microsomes: Development, Validation, Comparison and Adaptation to Novel Compounds
Justas Dapkunas, Andrius Sazonovas and 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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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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Scientific News
Waters Users’ Meeting at ASMS 2013
Register for the Waters Users’ meeting at ASMS 2013 and learn about the latest developments in Mass Spectrometry from Waters experts as we reveal our new technologies and solutions.
Thermo Scientific at ASMS 2013
Learn how scientists and researchers are transforming science by applying innovative solutions to a wide range of qualitative and quantitative applications.
Mass. General, Duke Study Identifies Two Genes that Combine to Cause Rare Syndrome
Mutations in genes that regulate cellular metabolism found in families with ataxia, dementia and reproductive failure.
Type 1 Diabetes and Heart Disease Linked by Inflammatory Protein
Therapeutic agents that block the protein calprotectin could potentially reverse or slow the progression of atherosclerosis in people with type 1 diabetes.
Succinate Levels Linked to Immune Response and Inflammation
Metabolic intermediate plays major role in alerting the immune system - measuring succinate levels may prove effective diagnostic tool in cancer.
MultiAlign: A Multiple LC-MS Analysis Tool for Targeted Omics Analysis
This article demonstrates how two dissimilar LC-MS feature maps could be analyzed using MultiAlign’s MS/MS traceback and spectral clustering capability.
Hundreds of Alterations and Potential Drug Targets to Starve Tumors Identified
Results should ramp up research into drugs that interfere with cancer metabolism.
Grape Intake May Protect Against Metabolic Syndrome-Related Organ Damage
Study shows grapes reduced inflammation and fat storage, improved antioxidant defence.
Hundreds of Alterations and Potential Drug Targets to Starve Tumors Identified
A massive study analyzing gene expression data from 22 tumor types has identified multiple metabolic expression changes associated with cancer.
High Levels of Glutamate in Brain May Kick-Start Schizophrenia
An excess of the brain neurotransmitter glutamate may cause a transition to psychosis in people who are at risk for schizophrenia.
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