SC12 Home > SC12 Schedule > SC12 Presentation - Ensemble-Based Virtual Screening to Expand the Chemical Diversity of LSD1 Inhibitors

SCHEDULE: NOV 10-16, 2012

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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


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

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