Central Technological Library of the University of Ljubljana (CTK)
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Fast evaluation of molecular 3D shape similarity
Podlipnik, Črtomir ; Koller, Jože
In this study the different metods for analytical evaluation of molecular shape similarity are compared. In the first approach, the ghree 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 also observed that the values for similarity indices of Good method are significantly higher than those obtained with single point numerical grid calculation.
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