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®.
Electrophysiological Changes Underlying Lapses in Memory ConsolidationPoster
In this study we explore the electrophysiological changes associated with lapses in memory consolidation.READ MORE
Fast arsenic speciation analysis of wines and rice with LC-ICP-QQQPoster
This method was designed in response to recent and proposed food standards, both international and national, that limit inorganic arsenic rather than total, organic, or individual arsenic species such as arsenite (AsIII) and arsenate (AsV). Analysis time is 10x faster than the current FDA regulatory method, increasing sample throughput, avoided spectral interferences and dramatically increased sensitivity. Validation data from two laboratories demonstrate the method’s accuracy and reproducibility of both wine and rice matrices in a single analytical batch.READ MORE
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Precision Medicine & Biomarkers Leaders Summit: USA
May 07 - May 08, 2018