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Molecular Similarity and Diversity in Chemoinformatics: From Theory to Applications

โœ Scribed by Ana G. Maldonado; J. P. Doucet; Michel Petitjean; Bo-Tao Fan

Publisher
John Wiley and Sons
Year
2006
Weight
8 KB
Volume
37
Category
Article
ISSN
0931-7597

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๐Ÿ“œ SIMILAR VOLUMES

Geometric molecular similarity from volu
Geometric molecular similarity from volume-based distance minimization: Application to saxitoxin and tetrodotoxin
โœ Michel Petitjean ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 773 KB

The geometric molecular dissimilarity between two molecules is defined as the difference between the volume of their union minus the volume of their intersection. This dissimilarity has the mathematical properties of a distance. This distance is minimized under all rotations and translations using a

Utilization of deformations in molecular
Utilization of deformations in molecular quantum chemistry and application to density functional theory
โœ Olivier Bokanowski; Benoรฎt Grebert ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 217 KB ๐Ÿ‘ 2 views

The aim of this article is to present in a way accessible to most quantum chemists a general mathematical method which consists in deforming wave functions ลฝ . and density functions in the spirit of the local scaling transformation . This deformation method allows us to obtain several new results, i