“Shrink-Wrap” Surfaces: A New Method for Incorporating Shape into Pharmacophoric 3D Database Searching

A new method for representing a molecular surface is described, the “shrink-wrap surface”, which allows a simple and rapid computation of steric overlap. We describe how this surface may be used graphically, how it may be used in a 3D database search, and how such surfaces may be developed for a pharmacophoric 3D database search query based on the conformers of a set of active molecules.