Drug developers may have a new tool to search for more effective medications and new materials. It’s a computer algorithm that can model and catalogue the entire set of lightweight, carbon-containing molecules that chemists could feasibly create in a lab. The small-molecule universe has more than 10^60 (that’s 1 with 60 zeroes after it) chemical structures. Duke chemist David Beratan said that many of the world’s problems have molecular solutions in this chemical space, whether it’s a cure for disease or a new material to capture sunlight. But, he said, “The small-molecule universe is astronomical in size. When we search it for new molecular solutions, we are lost. We don’t know which way to look.” To give synthetic chemists better directions in their molecular search, Beratan and his colleagues—Duke chemist Weitao Yang, postdoctoral associates Aaron Virshup and Julia Contreras-Garcia, and University of Pittsburgh chemist Peter Wipf—designed a new computer algorithm to map the small-molecule universe. The map, developed with a National Institutes of Health P50 Center grant, tells scientists where the unexplored regions of the chemical space are and how to build structures to get there.
The map helps chemists because they do not yet have the tools, time or money to synthesize all 10^60 compounds in the small-molecule universe. Synthetic chemists can only make a few hundred or a few thousand molecules at a time, so they have to carefully choose which compounds to build, Beratan said.
The scientists already have a digital library describing about a billion molecules found in the small-molecule universe, and they have synthesized about 100 million compounds over the course of human history, Beratan said. But these molecules are similar in structure and come from the same regions of the small-molecule universe.
It’s the unexplored regions that could hold molecular solutions to some of the world’s most vexing challenges, Beratan said.
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