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IRTG Modern Inverse Problems (MIP)

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SSD Seminar Series with Prof. Connor Coley Ph.D.

1. Februar 2021 @ 16:00 - 17:00

Prof. Connor Coley Ph.D. – Chemical Discovery and AI-Assisted Chemical Synthesis

Department of Chemical Engineering, Massachusetts Institute of Technology

 

Abstract

The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. Advances in laboratory automation promise to decrease the effort required to synthesize small molecule compounds, but determining how to synthesize a molecule is still a manual process that requires significant time investment from expert chemists. Computer-aided synthesis planning (CASP) focuses on accelerating this process by recommending synthetic pathways. The two primary aspects of CASP—proposing retrosynthetic disconnections to connect the target to purchasable materials and validating proposed reactions in silico—are highly amenable to supervised learning approaches.

 

Machine learning and artificial intelligence have enabled new data-driven approaches to CASP where statistical models are trained directly on published experimental data. We have developed several of these tools in a software suite, ASKCOS, that is capable of proposing retrosynthetic routes to new molecules, proposing reaction conditions for each step, and assessing the likelihood of experimental success. A proof-of-concept demonstration shows how these tools, in combination with laboratory automation and robotics, can streamline chemical development. Limitations and potential extensions of this work will be discussed throughout.

Details

Datum:
1. Februar 2021
Zeit:
16:00 - 17:00

Veranstaltungsort

a link for the Zoom meeting room will be send in the newsletter one week before the seminar starts. If you need any organizational help please contact office@aices.rwth-aachen.de

Veranstalter

IRTG-2379 MIP