Tag: discovery

Machine learning innovation to develop chemical library for drug discovery

Machine learning innovation to develop chemical library
Purdue University scientists are using machine learning models to create new options for drug discovery pipelines. Credit: Purdue University/Gaurav Chopra

Machine learning has been used widely in the chemical sciences for drug design and other processes.


The models that are prospectively tested for new reaction outcomes and used to enhance human understanding to interpret chemical reactivity decisions made by such models are extremely limited.

Purdue University innovators have introduced chemical reactivity flowcharts to help chemists interpret reaction outcomes using statistically robust machine learning models trained on a small number of reactions. The work is published in Organic Letters.

“Developing

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Researchers at the forefront of developing machine learning methods for chemical discovery

chemical
Credit: CC0 Public Domain

The discovery and formulation of new drugs, antivirals, antibiotics and in general chemicals with tailored properties is a long and painstaking process. Interdisciplinary research at the crossroads of biochemistry, physics and computer science can change this. The development of machine learning (ML) methods, combined with first principles of quantum and statistical mechanics and trained on increasingly available molecular big datasets, has the potential to revolutionize the process of chemical discovery.


“Chemical discovery and machine learning are bound to evolve together, but achieving true synergy between them requires solving many outstanding challenges,” says Alexandre Tkatchenko, Professor of

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