QSAR Model of Regioselectivity of Metabolism in Human Liver Microsomes: Development, Validation, Comparison and Adaptation to Novel Compounds
Poster May 05, 2011
Justas Dapkunas, Andrius Sazonovas and Pranas Japertas
In this work we present QSAR models for the prediction of metabolism regioselectivity. They provide the probability to be metabolized in human liver microsomes (HLM) for every atom of the molecule and are based on a novel GALAS (Global, Adjusted Locally According to Similarity) methodology – an approach enabling the evaluation of Model Applicability Domain via the calculation of prediction Reliability Index (RI).
Automating Mass Spectrometry-Based Quantitative Glycomics using Tandem Mass Tag (TMT) Reagents with SimGlycanPoster
One of the emerging trends in glycomics research is the innovation related to accurate MS based quantitative analysis of glycans.READ MORE
RAMclust/RAMsearch: efficient post-XCMS feature clustering and annotation of MS-based metabolomics datasetsPoster
Chromatographically coupled mass spectrometry is a powerful tool for profiling, semi-quantitatively or quantitatively, a breadth of small molecules with sensitivity and selectivity.READ MORE
Highly Accurate HCV Genotyping by Targeted Next Generation SequencingPoster
The recent fast advancement of next generation sequencing (NGS) technologies allowing for unprecedented speed and accuracy in analyzing viral genomes are opening new ways to further improve diagnostic genotyping of HCV.
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New Theory for Explaining the Function of Proteins
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