https://www.sciencedaily.com/releases/2022/03/220314095724.htm

Researchers at the Institute for Chemical Reaction Design and Discovery and Hokkaido University have developed a virtual ligand-assisted (VLA) screening method, which could drastically reduce the amount of trial and error required in the lab during transition metal catalyst development. The method, published in the journal ACS Catalysis, may also lead to the discovery of unconventional catalyst designs outside the scope of chemists' intuition.

Ligands are molecules that are bonded to the central metal atom of a catalyst, and they affect the activity and selectivity of a catalyst. Finding the optimal ligand to catalyze a specific target reaction can be like finding a needle in a haystack. The VLA screening method provides a way to efficiently search that haystack, surveying a broad range of values for different properties to identify the features of ligands that should be most promising. This narrows down the search area for chemists in the lab and has the potential to greatly accelerate the reaction design process.