Autocorrelation of molecular potential surface properties combined with partial least squares as new strategy for the prediction of the activity of human A3 adenosine receptor antagonists.

The combination of molecular electrostatic potential (MEP) surface properties (autocorrelation vectors) with the conventional partial least squares (PLS) analysis has been used for the prediction of the human A3 receptor antagonist activities. Three-hundred-fifty-eight structurally diverse human A3 receptor antagonists have been utilized to generate a novel ligand-based three-dimensional structure-activity relationship. Remarkably, our chemical library includes all 21 important chemical classes of human A3 antagonists currently discovered, and it represents the largest molecular collection used to generate a general human A3 antagonist structure-activity relationship.