Receptor Surface Models. 1. Definition and Construction

A receptor site model is a hypothetical model that characterizes the putative active site of a receptor. This paper describes a type of receptor site model called a receptor surface model, which is based on the construction of surfaces to represent spatial and electrostatic properties of the receptor active site. A receptor surface model is visually intuitive and is modifiable as the hypothesis is refined. It allows computations comparable to those that can be performed with traditional atomistic models. Structures can be energy minimized within the receptor surface model to arrive at conformations that are consistent with the model, and interaction energies can be estimated. Such calculations facilitate the evaluation of new candidate structures and provide a means to assess the predictive ability of a model.