This article has been reviewed according to Science X's editorial process and policies. Editors have highlighted the following attributes while ensuring the content's credibility: Chemical reactions are often written as simple equations: Starting materials go in, and a product comes out. In reality, the same substrates can follow many different pathways depending on their concentrations, temperature, catalysts and other conditions.
Exploring all these possibilities by hand is practically impossible. Now, advances in laboratory automation and chemical artificial intelligence are allowing researchers to systematically map this vast "reaction hyperspace"—and uncover chemistry that may have remained hidden even in reactions studied for more than a century. Scientists led by Bartosz A.
Grzybowski, director of the Center for Algorithmic and Robotized Synthesis within the Institute for Basic Science (IBS), used an automated robotic platform to explore 960 different sets of conditions for the Biginelli reaction, a classic multicomponent reaction first reported in 1891. Their work is published in the journal Nature Synthesis. Instead of searching for the best conditions to produce a known molecule, the researchers set out to identify the different products and reaction pathways that could emerge across the entire reaction space.
Their search uncovered a previously unknown branch of the Biginelli reaction that produces complex bicyclic structures unlike its conventional products. Mechanistic analysis supported by chemical AI revealed that the unexpected pathway corresponds to a pseudo-seven-component transformation, in which seven molecules of the starting components ultimately contribute to the formation of one complex product. Guided by this newly reconstructed reaction network, the researchers then redesigned the synthesis and produced a family of related molecules, including structures approaching the architectural complexity of some natural products.
The newly discovered molecules were notable not only for their structural complexity but also for their unusual supramolecular behavior. Some of the compounds spontaneously assembled into larger structures in ways that depended on concentration and temperature. Others selectively bound metal ions, particularly barium and zinc, suggesting potential applications in selective metal sensing.
One compound showed an especially unusual form of chiral self-sorting. Molecules can exist as mirror-image forms known as enantiomers, and these forms do not always interact in the same way. In the absence of metal ions, the compound showed different preferences for assembling with molecules of the same or opposite handedness depending on whether it was examined in the solid state or in solution.
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