Molecular hydration probability - A new concept for calculating log P of amolecule from its 3D structure

Citation
Ntd. Nguyen et al., Molecular hydration probability - A new concept for calculating log P of amolecule from its 3D structure, ANALUSIS, 27(1), 1999, pp. 29-32
Citations number
23
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
ANALUSIS
ISSN journal
03654877 → ACNP
Volume
27
Issue
1
Year of publication
1999
Pages
29 - 32
Database
ISI
SICI code
0365-4877(199901/02)27:1<29:MHP-AN>2.0.ZU;2-Z
Abstract
A new concept, the Molecular Hydration Probability (MHP), depending on the 3D structure of a molecule and on the composition of the first hydration sh ell, is presented. The knowledge of MHP allows the estimation of virtual lo g P on the van der Waals surface of molecules.