Črtomir Podlipnik and Jože Koller
Faculty of Chemistry and Chemical Technology, University of Ljubljana,
Aškerčeva 5, 1000 Ljubljana, Slovenia.
In this study the dierent methods for analytical evaluation of molecular shape
similarity are compared. In the rst approach, the three Gaussian function
approximation was used for description of atom centered electronic density
(Good). In the second method the concept of a "hard-sphere" volume was
replaced by a soft Gaussian representation (GP). The obtained results were
compared with those produced by the single point numerical (grid) shape
similarity calculations. It is clear from our study that the general behavior
of the GP approximation closely matches that one of the grid-based for xed
orientation calculations. It is also observed that the values for similarity
indices of Good method are signicantly higher than those obtained with
single point numerical grid calculation.