TY - JOUR
T1 - QSAR of heterocyclic antifungal agents by flip regression
AU - Deeb, O.
AU - Clare, Brenda
PY - 2008
Y1 - 2008
N2 - 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.
AB - 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.
U2 - 10.1007/s10822-008-9223-6
DO - 10.1007/s10822-008-9223-6
M3 - Article
C2 - 18574697
VL - 22
SP - 885
EP - 895
JO - Journal of Computer - Aided Molecular Design
JF - Journal of Computer - Aided Molecular Design
SN - 0920-654X
IS - 12
ER -