Novel lead optimization strategy of BACE I inhibitors for the treatment of Alzheimer’s disease by Quantitative Structure-Activity Relationship (QSAR) and Physiologically-Based Pharmacokinetics (PBPK) modeling
Poster Jan 11, 2017
Jin-Ju Byeon, Min-Ho Park, Seok-Ho Shin, Young G. Shin
Lead optimization is one of the most critical stages of drug discovery. The conventional lead optimization process normally starts with the identification of hit compounds which show decent Ki or IC50 for target proteins. Once identified, hundreds or thousands of derivatives are further synthesized to improve ADME(Absorption Distribution Metabolism Excretion)/PK(Pharmacokinetics) properties without compromising potency. However, this requires significant amounts of DMPK(Drug metabolism and Pharmacokinetics) resources and time due to the various in vitro ADME assays/in vivo PK studies that must be evaluated. Therefore, several in silico approaches have been recently introduced to predict physicochemical properties and ADME properties in a high throughput manner for quick ranking-ordering of compounds by several pharmaceutical scientists using in-house models and global models supplied by commercial software.
In this study, we introduce an innovative in silico-based high throughput lead optimization strategy with QSAR and PBPK modelings using StarDrop™, ADMET predictor® and GastroPlus®.
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A New Method for Analyzing MSe/All Ions Fragmentation in Xenobiotic Metabolism StudiesPoster
During early drug discovery, the study of metabolism plays an essential role in determining which drug candidates move forward into development and later stages. As an alternative to traditional Data Dependent Acquisition (DDA), the use of MSE/All Ions Fragmentation (AIF) has become common in metabolite identification workflows for the analysis of metabolic hot spots. Here we present a solution for analysis of MSE/AlF in metID studies.READ MORE
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A femoral nerve defect model was adapted for the evaluation of proregenerative effects of extracorporeal shockwave therapy (ESWT). Functional evaluation, histology and qRT-PCR data show differences between sensory and motor-derived nerve transplants and a pro-regenerative effect of ESWT. These data provide evidence for the clinical application of ESWT after autologous nerve transplantation as a novel non-invasive method.READ MORE
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International Conference on Neuroimmunology, Neurological disorders and Neurogenetics
Sep 26 - Sep 27, 2018