ESTIMATION OF PARTITION-COEFFICIENTS OF ORGANIC-COMPOUNDS - LOCAL DATABASE MODELING WITH UNIFORM-LENGTH STRUCTURE DESCRIPTORS

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.