I-Corps: Translation Potential of a Virtual Screening Tool For Drug Design

This I-Corps project focuses on computational methods to screen a vast number of chemical compounds for potential drug candidates. The screening leverages an innovative technology grounded in quantum mechanics, which has been optimized to be computationally efficient. The technology has the potential to change the field of computational drug design by allowing the accurate identification of drug candidates reducing the reliance on costly chemical experiments in the laboratory. This I-Corps project utilizes experiential learning coupled with a first-hand investigation of the industry ecosystem to assess the translation potential of the technology. This solution is based on the development of computationally amenable quantum mechanical methods for the computation of the electronic structure of small molecules interacting with a protein target. Molecule-protein docking campaigns are modified to incorporate the new technology which enhances their accuracy for a negligible computational overhead. Research and development departments at pharmaceutical companies (large and small) will benefit from the technology by reducing the time needed for a computational screening campaign which requires week-long efforts. The new technology may result in significant budget savings. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.