Simulations Plus Workshop on Computational Tools for Drug Discovery, Lead Optimization and ADMET Property Modeling & Estimation
05 Nov 2012 - 07 Nov 2012 - Boston, Massachusetts, USA
This three-day, hands-on training course will focus on the use of state-of-the-art cheminformatics and machine-learning software for de novo design and optimization of preclinical candidates that have both good target potency and acceptable ADMET properties. Attendees will be guided through a drug discovery and lead optimization process that begins with high throughput screening data and ends with candidates ready to enter preclinical animal studies. Students in the course will leave with a working knowledge of theory and application of high throughput screening analysis via class generation, R-group analysis, activity cliff detection, QSAR/QSPR model generation, property visualization (2D & 3D), and prediction of important ADMET properties - including sites and rates of CYP metabolism, and potential toxicities. De novo molecule design methods will include R-Table Exploder™, reaction engine, and scaffold hopping.