Supercomputing, Virtual screening and molecular discovery: methods, applications and challenges

Supercomputing, Virtual screening and molecular discovery: methods, applications and challenges

We present and discuss, in the context of the drug discovery pipeline, recent computational developments that enable the virtual screening of massive databases of chemicals against a large number of protein structures. We present "ensemble docking" applications of virtual screening in multiple protein structures that identify new protein ligands and explore biochemical pathways. We also discuss fundamental and challenging aspects of these very large virtual screening approaches.

Date

April 15, 2014 - 12:00pm

Location

IBB Suddath Room 1128

We present and discuss, in the context of the drug discovery pipeline, recent computational developments that enable the virtual screening of massive databases of chemicals against a large number of protein structures. We present "ensemble docking" applications of virtual screening in multiple protein structures that identify new protein ligands and explore biochemical pathways. We also discuss fundamental and challenging aspects of these very large virtual screening approaches.