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Journal of Computer-Aided Molecular Design

, Volume 4, Issue 2, pp 155–198 | Cite as

Automatic log P estimation based on combined additive modeling methods

  • Takahiro Suzuki
  • Yoshihiro Kudo
Research Papers

Summary

A program for the automatic estimation of the logarithm of the partition coefficient between 1-octanol and water phases (log P) has been developed as a component of a system entitled CHEMICALC (Combined Handling of Estimation Methods Intended for Completely Automated Log P Calculation). Log P values are calculated based on additive group contributions to log P. Three sets of groups are defined, and their contributions have been derived from the experimental log P values of 1465 molecules. The system divides a structural formula of a compound of interest into the groups whose increments are provided and then calculates its log P value. All processing after structure input is fully automated. This system has been tested for predicting the log P values of 1686 compounds. The accuracy is sufficient for many practical purposes.

Key words

Partition coefficient Property estimation Hydrophobicity Lipophilicity Group-contribution method Drug design Structure-property correlation 

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Copyright information

© ESCOM Science Publishers B.V 1990

Authors and Affiliations

  • Takahiro Suzuki
    • 1
  • Yoshihiro Kudo
    • 2
  1. 1.Department of Chemical EngineeringTokyo Institute of TechnologyMeguro-ku, TokyoJapan
  2. 2.Department of Information Engineering, Faculty of EngineeringYamagata UniversityYonezawa, YamagataJapan

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