Development and Deployment of the Movable Type Method for Drug Discovery and Desi

DESCRIPTION (provided by applicant): Our long-term goal is to provide a solution to the protein-ligand binding affinity and pose prediction problems. The protein-ligand docking and scoring problem is one of the central problems in computational biology because of its importance in understanding intermolecular interactions, and because of its practical payoff. The transformative impact molecular docking and scoring can have in the design of next generation medicines cannot be overstated. If we could routinely and accurately design molecules using these approaches it would revolutionize drug discovery by winnowing out compounds with no activity while focusing more effort and scrutiny on highly active compounds. In this proposal we describe a novel method we call Movable Type (MT), which addresses the protein ligand binding and scoring problem using fundamental statistical mechanics combined with a novel way to generate the ensemble of a ligand in a protein binding pocket. Via a rapid assembly of the necess