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Colloquium – Guowei Wei, Michigan State University
January 14 @ 11:00 am - 12:00 pm
Title: Mathematical AI for drug discovery
Abstract: Artificial intelligence (AI) has fundamentally changed the landscape of science, technology, industry, and social media in the past few years. It holds a great future for discovering new drugs significantly faster and cheaper. However, AI-based drug discovery encounters obstacles arising from the structural complexity of protein-drug interactions and the high dimensionality of drug candidates’ chemical space. We tackle these challenges mathematically. Our work focuses on reducing the complexity and dimensionality of protein-drug complexes. We have introduced differential geometry, algebraic topology, and graph theory to obtain high-level abstractions of protein-drug interactions and thus significantly enhance AI’s ability to handle excessively large datasets of complex biomolecules in drug discovery. Our mathematical AI approach has made us a top competitor in D3R Grand Challenges, a worldwide annual competition series in computer-aided drug design and discovery in the past three years.