Solvation Parameters. 2. A Simplified Molecular Topology to Generate Easily Optimized Values

publication · 8 years ago
by Paul Laffort, Pierre Héricourt (Centre National pour la Recherche Scientifique (CNRS))
This paper describes a generalized method to establish the values of the five solvation parameters of solutes, which reflect, together with the five solvation parameters of solvents, the intermolecular forces involved in solutions and in some biological phenomena. The tool applied for this purpose is a simplified molecular topology (SMT), which principally takes into account, for each atom of a molecule, its nature, the nature of its bonds, and in some cases the nature of its first neighbors. The learning material used to weight the molecular features generated by SMT are two sets of experimentally determined solvation parameters, established in a previous work (Laffort et al. J. Chromatogr., A 2005, 1100, 90-107).
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