The National Institutes of Health (NIH) has announced the award of a research grant to QSimulate. The grant, “Scoring ligand/protein interactions using a novel high-performance implementation of DFT quantum mechanics,” will fund efforts to integrate quantum mechanics into the process of drug discovery in a manner that was previously impossible. David A Pearlman, VP of Product at QSimulate, will serve as the Principal Investigator on the project.
“The usefulness of computational methods for drug discovery is now well accepted,” notes Pearlman. “But methods in wide use are based on a drastically simplified and less accurate approach known as molecular mechanics. Until now, QM has been considered too computationally demanding to be useful. We have implemented a novel approach to QM that breaks that computational barrier by allowing these calculations to be performed highly-parallelized on commodity distributed platforms.”
This award is being made available by the NIH through its Small Business Innovative Research (SBIR) program, and the work being funded by the grant will be carried out by a team of researchers at QSimulate. The goal is to determine and validate an optimal QM-based approach to predicting how well a small molecule ligand binds to a protein receptor. The proprietary QSimulate software engine allows QM to be applied to a substantially larger (hence more realistic) model of the drug/protein interaction than has ever been possible before. QM also allows one to accurately score diverse ligands, dramatically increasing the scope of applicability for computation in molecular discovery.