Title: Virtual Screening Methods and Their Applications in Molecular Biology and Drug Discovery
Speaker: Wely B. Floriano, SHARCNET/MMRC Molecular Simulation Research Chair, Biorefining Research Initiative
May 25, 2009, 1:30â2:30pm
Lakehead University, AT2021
Abstract:
Virtual Ligand Screening (VLS) is a computational methodology that simulates the docking of small chemical compounds (ligands) into active sites of proteins. The interaction energies (scores) between ligands and protein are calculated and used to sort ligands according to their predicted affinity for the target protein. The ligands with higher affinities are more likely to be biologically active than the ones with lower affinity. This creates a list of chemical compounds prioritized in terms of their potential to be biologically active. VLS is used in drug discovery to screen large libraries of chemical compounds to identify drug candidates. Virtual screening is computer-intensive. Typically, hundreds of thousands of single molecular docking/scoring events need to be calculated, each taking from a few seconds to many minutes, depending on the particular application and machine speed. In this talk, we will cover the basic principles of virtual ligand screening, discuss a few of the methods and computer applications currently available for VLS, and give some examples of successful applications.
