Kenneth Atz | AI Scientist, Computer-Aided Drug Design
Roche

Kenneth Atz, AI Scientist, Computer-Aided Drug Design, Roche

Kenneth Atz is an AI Scientist on the Computer-Aided Drug Design (CADD) team at the Roche Innovation Center Basel, where he works on the development of generative artificial intelligence (AI) methods and reaction prediction. Before assuming his current role, Kenneth received his doctorate from ETH Zürich, where he worked under the guidance of Prof. Gisbert Schneider. His PhD research was dedicated to the development of geometric deep learning methods and language models for small-molecule drug discovery. Kenneth completed his undergraduate studies in Chemistry at the University of Basel.

Appearances:



Day 1 (26th June) @ 17:30

Bridging the gap between the laboratory and data science to enable reaction forward prediction

Creating new chemical entities is a pivotal yet challenging task in the discovery of small molecule drugs, often representing the primary bottleneck that affects both time and cost. In particular, C-H activation reactions applied in the optimization process of lead compounds frequently necessitate extensive high throughput experimentation (HTE) to determine the appropriate conditions and substrates. Machine learning techniques, particularly those that effectively process three-dimensional (3D) molecular data, have been shown to be valuable across various chemical research areas. In this talk, we present the application of graph transformer neural networks (GTNNs) to C-H alkylation and borylation reactions. We highlight the significance of 3D structural data in predicting regioselectivity and assess the influence of electronic data on the accuracy of predictions. Furthermore, we demonstrate that GTNNs, once trained, can facilitate the virtual screening of chemical libraries to pinpoint suitable substrates efficiently. The ability to identify synthesizable chemical entities with the desired characteristics rapidly advances the exploration of chemical spaces relevant to drug development.

last published: 17/Jun/24 14:15 GMT

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