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®.
Preclinical drug screening in new generation Alzheimer’s disease mouse models: The MODEL-AD Consortium StrategyPoster
A brief overview of the Preclinical Testing Core of the MODEL-AD consortium.READ MORE
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
www.thebraindomain.org: Science Writing for Public EngagementPoster
The Brain Domain is a blog and article focused public engagement website, geared towards helping young neuroscientists improve their skills in science writing and communication.READ MORE