Probabilistic Predictive Model of the Human Liver Microsomal Metabolism Regioselectivity
Poster Dec 07, 2010
Justas Dapkunas, Andrius Sazonovas, Pranas Japertas
Moreover, in silico predictions of the most likely metabolism sites in a molecule could facilitate the
analysis of spectroscopic data and thus ease the experimental identification of metabolites.
In this work, we present QSAR models for the prediction of metabolism regioselectivity. They provide the probability to be metabolized in human liver microsomes 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 the prediction Reliability Index (RI).
LC-SWATH/MS Metabolomics Platform with Hyphenation of Extraction for the Analysis of Polar and Non-polar Metabolites in Biological SamplesPoster
Automated robotic sample preparation with hyphenated dual LC-SWATH/MS analysis for lipids and polar metabolites.
Human iPSC-derived cardiomyocytes: A translational model to predict drug-induced cardiac arrhythmias and long-term toxicityPoster
The results shown here imply that iPSC-derived Cor.4U human cardioymocytes are a translational in vitro cell model for the prediction of clinically relevant drug-induced cardiac arrhythmias and long-term toxicity.READ MORE
Bioluminescent Kinase Profiling Systems For Characterizing Small Molecule Kinase InhibitorsPoster
In order to profile compounds against a broad panel of kinases, in-house profiling requires rigorous kinase assay development.READ MORE