AI-based repositioning of existing drugs for COVID-19

Dr. Wei’s team will build deep learning models to screen 1600 FDA approved drugs and over 5000 experimental drugs in the DrugBank for COVID-19. These models utilize over 80 X- ray crystal structures of SARS-CoV-2 main protease and its inhibitors, 17,679 protein-ligand complexes with binding affinities and X-ray crystal structures, and over 2 million protein-ligand complexes with binding affinities. The aforementioned molecules are preprocessed with algebraic topology differential geometry, and spectral graph theory to generate Math-poses and to reduce their structural complexity by Math-features before fed into state-of-the-art artificial intelligence (AI) algorithms, such as convolutional neural network (CNN), generative network complex (GNC), and reinforcement learning (RF). Wei’s team has been the top winner in D3R Grand Challenges, a worldwide competition series in computer-aided drug design in the past few years.