QSAR of heterocyclic antifungal agents by flip regression
作者： Omar Deeb , Brian W. Clare
DOI: 10.1007/S10822-008-9223-6
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摘要: QSAR analysis of a set 96 heterocyclics with antifungal activity was performed. The results reveals that pyridine ring is more favorable than benzene as the 6-membered ring, for high activity, but thiazole unfavorable 5-membered relative to imidazole or oxazole. Methylene spacer leading highest activity. descriptors used are indicator variables, which account identity substituent, lipophilicity and volume total polarizability. Unlike previously reported this data set, our fits do not exceed limitations by nature itself.
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