Modeling of lipophilicity by means of correlation weighting of local graph invariants

A. A. Toropov, A. P. Toropova

Research output: Contribution to journalArticlepeer-review

Abstract

Results of using descriptors calculated with so-called correlation weights (CWs) of local graph invariants for modeling of lipophilicity are reported. Presence of different atoms (i.e. H, C, N, O, F, Cl and Br) in the molecular structure and the presence of different values of vertex degrees in labeled hydrogen-filled molecular graphs have been examined as local invariants. By means of Monte Carlo optimization procedure such values of the CWs which produce as large values as possible of correlation coefficient between lipophilicity and values of the descriptors on training set have been found. The model of lipophilicity obtained by this approach for structures of training set is a reasonable model for the prediction of the parameter values for compounds from test set.

Original languageEnglish
Pages (from-to)197-199
Number of pages3
JournalJournal of Molecular Structure: THEOCHEM
Volume538
DOIs
Publication statusPublished - Mar 30 2001

Keywords

  • Correlation weighting
  • Lipophilicity
  • Local graph invariants
  • Quantitative structure-property relationship

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

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