Comparative Study of Lipophilicity versus Topological Molecular Descriptors in Biological Correlations

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 (I...

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Veröffentlicht in:	Journal of pharmaceutical sciences 1984-04, Vol.73 (4), p.429-437
Hauptverfasser:	Basak, S.C., Harriss, D.K., Magnuson, V.R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alcohols - toxicity Analgesics - pharmacology Animals assessment of the biological activity of diverse molecules Barbiturates - pharmacology Biological activity-comparison of lipophilicity with topological molecular descriptors Biological activity—comparison of lipophilicity with topological molecular descriptors, diverse molecules Biological and medical sciences Chemical Phenomena Chemistry, Physical comparison with lipophilicity diverse molecules General pharmacology Herbicides - pharmacology Lethal Dose 50 Lipids Lipophilicity-correlations with topological molecular descriptors Lipophilicity—correlations with topological molecular descriptors, assessment of the biological activity of diverse molecules Medical sciences Meperidine - analogs & derivatives Meperidine - pharmacology Molecular Conformation Narcotics Pharmacology. Drug treatments Physicochemical properties. Structure-activity relationships Solubility Structure-Activity Relationship Topology-molecular descriptors Topology—molecular descriptors, comparison with lipophilicity, assessment of the biological activity of diverse molecules Triazines
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Zusammenfassung:	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.
ISSN:	0022-3549 1520-6017
DOI:	10.1002/jps.2600730403