"Artificial Intelligence - Quantum Chemistry Empowered Drug Discovery Platform with Explainability"
November 11, 2-3pm
Moody Hall, Room 126 (Classroom 1)
Light Refreshments Provided
Featuring:
Dr. Elfi Kraka, Professor & Harold Jeskey Chair (Department of Chemistry)
Dr. Corey Clark, J. Lindsay Embrey Professor (Computer Science) & Deputy Director of Research (黑料老司机Guildhall)
Abstract:
The discovery of a novel drug requires approximately 12 years and around 1 billion dollars. There is the great expectation that computer aided drug design (CADD) can help to shorten this process. However, CADD requires a complex machinery ranging from screening billions of drug-like molecules as potential candidates (microscale) to high-accuracy calculations of target-lead properties at the quantum chemical (QM) level for the most promising drug-candidates (microscale). We will elucidate in this talk how SmartCADD combines the macroscopic and microscopic ends, leading for the first time to a holistic picture of the whole drug design process. Dr. Kraka will provide insights on the QM aspects of the platform and Dr. Clark will focus on the specific Al tools utilized in SmartCADD.
Learn more about the project
