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Chemists Test Computer-Planned Syntheses for the First Time


The Chematica program, which  autonomously designs synthetic pathways to specific molecules.

Chemists have used a new program to plan the synthesis of specific molecules, without human intervention.

Credit: ScienceDirect

For the first time, chemists have for the first time tested a computer program's ability to plan complete syntheses without human intervention, following the proposed processes in the lab.

The algorithms in the Chematica program are designed to follow about 50,000 rules of synthesis, with each rule deciding what transformations are possible from any given molecule based on reactions published in chemical literature. The algorithms navigate all options to produce synthetic routes to identified targets, seeking novel, efficient, and selective pathways.

Tests showed Chematica planned the routes for eight specific targets in about 15 to 20 minutes each, and the team were able to successfully follow these routes to all the targets.

"These encouraging results should serve as a spark for another advancement in organic synthesis," says Rice University's K.C. Nicolaou, who suggests Chematica could boost productivity in chemistry labs by removing the chore of planning syntheses of certain molecules.

From ScienceDirect
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