Ellipsoidal gaussian representations of molecules and molecular fields

摘要

I describe several techniques for characterizing molecules based on the shapes of their fields. In particular, I describe a way to automatically break molecules into a series of fragments by using an ellipsoidal Gaussian decomposition. These fragments can then be analyzed by a shape metric technique, and the parameters of the decomposition can be used in creating, characterizing, and searching databases of molecules based on field similarity. The ellipsoidal Gaussian representations can also be used to describe binding or active sites on macromolecules, thereby providing a template for searching for complementary molecules in a database. The most immediate application of these techniques is to pharmaceutical drug discovery and design.