Home Department: Bioengineering
Mentor: Ron Dror (Computer Science)

“Virtual Screening with Ligand Binding and Non-Binding Data”

Virtual screening is critical to the discovery of new drugs. Although virtual screening software is widely used in both academia and industry, its accuracy remains poor, posing major obstacles to effective drug design. Researchers in the Dror lab have developed a computational method, ComBind, that substantially improves virtual screening by combining physics-based structural modeling and machine learning. Ayush is extending ComBind to leverage information on ligands known not to bind the target—a plentiful source of experimental data that could make virtual screening much more powerful but is currently unused.