Comparative study of lipophilicity versus topological molecular descriptors in biological correlations

Subhash C Basak, D. K. Harriss, V. R. Magnuson

Research output: Contribution to journalArticlepeer-review

104 Scopus citations

Abstract

This paper analyzes the relative efficacies of lipophilicity vis‐à‐vis topological indices in the correlation of the biological properties of four groups of bioactive molecules: alcohols, barbiturates, triazinones, and ketobemidones. Wiener number (W), information‐theoretic topological parameters (IC, SIC, CIC, IWD, and IWD), and molecular connectivity indices (1χ, 1χv) were used as the molecular descriptors. Results show that theoretical indices are comparable or superior to log P in biological correlations.

Original languageEnglish (US)
Pages (from-to)429-437
Number of pages9
JournalJournal of Pharmaceutical Sciences
Volume73
Issue number4
DOIs
StatePublished - Apr 1984

Keywords

  • Biological activity—comparison of lipophilicity with topological molecular descriptors, diverse molecules
  • Lipophilicity—correlations with topological molecular descriptors, assessment of the biological activity of diverse molecules
  • Topology—molecular descriptors, comparison with lipophilicity, assessment of the biological activity of diverse molecules

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