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Neural Networks for Drug Discovery and Design

By Don Monroe
Communications of the ACM, March 2023, Vol. 66 No. 3, Pages 17-19
10.1145/3579634
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connected neurons over a graph plain, illustration — Credit: Yurchanka Siarhei

Drugs play a central role in modern medicine, but bringing new ones to market is a lengthy, expensive process. Pharmaceutical companies are exploring ways to streamline all aspects of their complex pipelines with artificial intelligence (AI).

A key early step is the discovery and design of new molecules that have a desired biochemical effect that can modulate known disease-related processes. To succeed, the molecules must also be suitable for manufacture and drug formulation, and have an acceptably low number of side effects. Finding better candidates and eliminating losers at an early stage makes this process faster and cheaper.

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