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New 3D molecular descriptors: the WHIM theory and QSAR applications

โœ Scribed by Roberto Todeschini; Paola Gramatica


Book ID
111568345
Publisher
Springer
Year
1998
Tongue
English
Weight
389 KB
Volume
9/11
Category
Article
ISSN
0928-2866

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Molecular Lipophilicity Potential, a too
โœ Patrick Gaillard; Pierre-Alain Carrupt; Bernard Testa; Alain Boudon ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Springer Netherlands ๐ŸŒ English โš– 895 KB

A new method is presented to calculate the Molecular Lipophilicity Potential (MLP). The method is validated by showing that the MLP thus generated on the solvent-accessible surface can be used to backcalculate log P. Because the MLP is shown to be sensitive to conformational effects, the MLP/log P r