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Molecular modeling annual

, Volume 5, Issue 10, pp 189–195 | Cite as

Calculating Partition Coefficients of Peptides by the Addition Method

  • Peng Tao
  • Renxiao Wang
  • Luhua Lai
Full Paper

Abstract

A new addition method is described in this study for calculating the partition coefficients of peptides. LogP and logD values of peptides are calculated by summing the contributions of the component amino acids. The final models are derived from a multivariate linear regression analysis of 219 peptides with known experimental data. The standard errors in a leave-one-out cross-validation are 0.23 and 0.24 log units for the logP and logD values, respectively. The predictive ability of the model is tested by an extra set of ten peptides, and the self-consistency of the model is further demonstrated by a new validation procedure called the evolution test. The parameters obtained in regression could be used as hydrophobicity scales for amino acids. The application of such hydrophobicity scales has also been discussed.

Keywords Partition coefficient Peptide Addition method Fragment method logP logD Evolution   test 

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Copyright information

© Springer-Verlag Heidelberg 1999

Authors and Affiliations

  • Peng Tao
    • 1
  • Renxiao Wang
    • 1
  • Luhua Lai
    • 1
  1. 1.Institute of Physical Chemistry, Peking University, Beijing 100871, P.R.China. Tel: +86-10-62756833; Fax: +86-10- 62751725. E-mail:lai@ipc.pku.edu.cnCN

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