SCHEDULE: NOV 10-16, 2012
When viewing the Technical Program schedule, on the far righthand side is a column labeled "PLANNER." Use this planner to build your own schedule. Once you select an event and want to add it to your personal schedule, just click on the calendar icon of your choice (outlook calendar, ical calendar or google calendar) and that event will be stored there. As you select events in this manner, you will have your own schedule to guide you through the week.
Ensemble-Based Virtual Screening to Expand the Chemical Diversity of LSD1 Inhibitors
SESSION: Doctoral Showcase - Early Research Showcase
EVENT TYPE: Doctoral Showcase
TIME: 3:30PM - 5:00PM
SESSION CHAIR: Wojtek James Goscinski
Presenter(s):James C. Robertson
ROOM:155-F
ABSTRACT:
The vast number of experiments that are needed to test new inhibitors that target relevant biomolecules generally hampers drug discovery and design. Novel computational screening approaches offer extraordinary help using docking algorithms that evaluate favorable binding poses between libraries of small-molecules and a biological receptor. However, including receptor flexibility is still challenging and new biophysical approaches are being developed in our group to improve the predictive power of computational screening. In this work, we present new methods to target lysine specific demethylase (LSD1), which associates with the co-repressor protein (CoREST), and plays an epigenetic-based role in a number of solid-tumor cancers. Molecular dynamics simulations of LSD1/CoREST offer new routes for including receptor flexibility in virtual screening performed on representative ensembles of LSD1/CoREST conformations at reduced costs, including conformational selection and induced-fit effects. Promising inhibitor candidates selected from virtual screening results are being experimentally tested (Mattevi lab; Pavia).
Chair/Presenter Details:
Wojtek James Goscinski (Chair) - Monash University
James C. Robertson - University of Utah
Click here to download .ics calendar file
