https://www.sciencedaily.com/releases/2023/01/230111193518.htm

If accurate, such an estimator could computationally demonstrate binding affinity and thus prevent experimental researchers from needing to investigate millions of chemical compounds. The work could substantially reduce the cost and time associated with developing new drugs.

"We developed a theoretical framework for estimating ligand-protein binding," said Mahmoud Moradi, associate professor of chemistry and biochemistry in the Fulbright College of Arts and Sciences. "The proposed method assigns an effective energy to the ligand at every grid point in a coordinate system, which has its origin at the most likely location of the ligand when it is in its bound state."