A 3D-QSAR of angiotensin II (AT1) receptor antagonists based on receptor surface analysis.

A hypothetical receptor surface model has been constructed for a set of 38 AT1 antagonists using activity data of each molecule as a weight in the building of the receptor surface. The best model was derived by optimizing various parameters such as atomic partial charges, surface fit, and the manner of representation of electrostatics on the surface. Descriptors such as van der Waals energy, electrostatic energy, and total nonbonded energy were used individually or in combination to derive a family of quantitative structure-activity relationship equations using G/PLS as the statistical method.