Črtomir Podlipnik and Jože Koller
Faculty of Chemistry and Chemical Technology, University of Ljubljana,
Aškerčeva 5, 1000 Ljubljana, Slovenia.
Abstract
In this study the di erent 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 signi cantly higher than those obtained
with
single point numerical grid calculation.