Communications of the ACM
Retrosynthetic Algorithm Broadened to Design Similar, but Different, Molecules
Researchers at the Polish Academy of Sciences have developed an algorithm for performing multistep retrosynthesis and predicting the most efficiency synthetic pathways. The algorithm has been extended to libraries of compounds with different substitutions or isotope labels.
The extension broadens the utility of the algorithm, called Chematica, which combines mechanistic rules, quantum calculations, and artificial intelligence to predict the best synthesic routes. The algorithm combines expert chemical knowledge with repeated searches in order to plan the synthesis of pre-selected molecules. In addition, Chematica can suggest entirely new routes to compounds, avoiding patented methods or offering more efficient, less costly, and accessible synthetic routes compared with conventional methods.
The team updated Chematica so that at the start of the search for viable synthetic routes there is a fictitious multicomponent reaction, which ensures that the algorithm considers all members of the library when it looks for the most viable synthetic routes, but also results in pathways containing common intermediates.
From Chemistry World
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Abstracts Copyright © 2019 SmithBucklin, Washington, DC, USA
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