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optimal molecular candidatesPhys Org
•
88% Informative
MIT researchers have developed an algorithmic framework to automatically identify optimal molecular candidates.
The algorithm also identifies the materials and experimental steps needed to synthesize these molecules.
The framework could be used in applications like the invention of new agrichemicals or the discovery of specialized materials for organic electronics.
SPARROW better aligns algorithmic decision making to the practical realities of chemical synthesis.
In the future, the researchers want to incorporate additional complexity into the algorithm.
They also want to include more elements of parallel chemistry in its cost-versus-value function.
"The SPAROW approach provides a useful tool for human medicinal chemistry teams," says John Chodera .
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