ABSTRACT
While CoMFA and CoMSIA evaluate elds in the space surrounding the superimposed molecules under scrutiny, some other methods focus interest on explicit shape information. As indicated by Polanski et al. [363], shape is one of the fundamental categories used by the human brain for the perception and description of 3D objects. Molecular surfaces and volumes, although constituting only a conventional representation of molecular shapes, proved to be very useful to explain pharmacological effects such as drug-receptor interactions or molecular recognition processes. The inšuence of the steric interactions was long ago recognized as a determinant factor. Various approaches have been proposed.
