M. Junghans et E. Pretsch, ESTIMATION OF PARTITION-COEFFICIENTS OF ORGANIC-COMPOUNDS - LOCAL DATABASE MODELING WITH UNIFORM-LENGTH STRUCTURE DESCRIPTORS, Fresenius' journal of analytical chemistry, 359(1), 1997, pp. 88-92
Octanol-water partition coefficients are predicted by building local m
odels in a database, The structure space is spanned by uniform-length
molecular descriptors derived from connectivity or three-dimensional s
tructure, and from the occurrence of selected substructures. Individua
l models are derived for each structure cluster. In this contribution,
various structure representations, clustering algorithms and mathemat
ical models are investigated and the most appropriate procedure is sel
ected.