EXTENDING MOLECULAR SIMILARITY TO ENERGY SURFACES - BOLTZMANN SIMILARITY MEASURES AND INDEXES

Maxwell-Boltzmann statistics provides the adequate mathematical backgr ound allowing to define similarity measures involving molecular energy surfaces and electrostatic potential maps. Boltzmann similarity measu res are described and various illustrative examples are used to show t he practical viability of the theory. A new molecular similarity index is also presented. Finally, hybrid measures involving Boltzmann and d ensity distributions are defined.