QSAR of heterocyclic antifungal agents by flip regression

O. Deeb, Brenda Clare

Research output: Contribution to journalArticle

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Abstract

QSAR analysis of a set of 96 heterocyclics with antifungal activity was performed. The results reveals that a pyridine ring is more favorable than benzene as the 6-membered ring, for high activity, but thiazole is unfavorable as the 5-membered ring relative to imidazole or oxazole. Methylene is the spacer leading to the highest activity. The descriptors used are indicator variables, which account for identity of substituent, lipophilicity and volume of substituent, and total polarizability. Unlike previously reported results for this data set, our fits do not exceed the limitations set by the nature of the data itself.
Original languageEnglish
Pages (from-to)885-895
JournalJournal of Computer - Aided Molecular Design
Volume22
Issue number12
DOIs
Publication statusPublished - 2008

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