Dr. Christoph Grebner

On-Site (Campus Bahrenfeld, Albert-Einstein-Ring 8-10, Seminar Room 0005/0010) & Online (Zoom)

January 23rd, 2025

10 am

Chair: Prof. Matthias Rarey

Artificial Intelligence and Computer-Assisted Drug Design

Drug design is a resource-demanding process that necessitates mining the incredibly large chemical space and includes expensive and time-consuming experiments. In the last decades, computer-assisted drug design (CADD) has become an indispensable tool to support and facilitate this process. Recent developments in the field include incorporating machine learning models at various steps of the drug discovery process and improving algorithms for searching the chemical universe. The talk will highlight key steps in computer-assisted drug design and discuss upcoming opportunities and challenges for AI technologies in CADD.

Dr. Christoph Grebner is a computational chemist at Sanofi with several years of experience supporting drug design projects with CADD tools ranging from early hit discovery to lead optimization and candidate selection using ligand- and structure-based methods. In this context, he uses and designs ultra-large virtual libraries for hit finding and extension. He is developing, exploring, and adapting deep learning and AI-based technologies into the drug design process for property prediction, de novo design, and compound optimization.