May 29, 2020

Algorithm tracks down buried treasure among existing compounds

Posted by in categories: biotech/medical, chemistry, information science, robotics/AI, solar power

A machine-learning algorithm has been developed by scientists in Japan to breathe new life into old molecules. Called BoundLess Objective-free eXploration, or Blox, it allows researchers to search chemical databases for molecules with the right properties to see them repurposed. The team demonstrated the power of their technique by finding molecules that could work in solar cells from a database designed for drug discovery.

Chemical repurposing involves taking a molecule or material and finding an entirely new use for it. Suitable molecules for chemical repurposing tend to stand apart from the larger group when considering one property against another. These materials are said to be out-of-trend and can display previously undiscovered yet exceptional characteristics.

‘In public databases there are a lot of molecules, but each molecule’s properties are mostly unknown. These molecules have been synthesised for a particular purpose, for example drug development, so unrelated properties were not measured,’ explains Koji Tsuda of the Riken Centre for Advanced Intelligence and who led the development of Blox. ‘There are a lot of hidden treasures in databases.’

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