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Fresenius' Journal of Analytical Chemistry

, Volume 359, Issue 1, pp 88–92 | Cite as

Estimation of partition coefficients of organic compounds: local database modeling with uniform-length structure descriptors

  • Martin Junghans
  • E. Pretsch
Lecture

Abstract

Octanol-water partition coefficients are predicted by building local models in a database. The structure space is spanned by uniform-length molecular descriptors derived from connectivity or three-dimensional structure, and from the occurrence of selected substructures. Individual models are derived for each structure cluster. In this contribution, various structure representations, clustering algorithms and mathematical models are investigated and the most appropriate procedure is selected.

Keywords

Mathematical Model Organic Compound Cluster Algorithm Partition Coefficient Local Model 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1997

Authors and Affiliations

  • Martin Junghans
    • 1
  • E. Pretsch
    • 1
  1. 1.Department of Organic Chemistry, Swiss Federal Institute of Technology (ETH), Universitätstrasse 16, CH-8092 Zürich, SwitzerlandCH

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