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QSAR of heterocyclic antifungal agents by flip regression

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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.

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Notes

  1. aClare, B.W. (2008) Martha.zip, available free of charge from the site: http://mirrors.uwa.edu.au/mirrors/weboffice/martha/

  2. Hyperchem,6.0:Hypercube Inc,1115 NW 4th Street, Gainesville, Florida 32601–4256 USA

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Author information

Authors and Affiliations

  1. Al-Quds University, P.O. Box 20002, Jerusalem, Palestine

    Omar Deeb

  2. School of Biomedical and Chemical Sciences, The University of Western Australia, 35 Stirling Highway, Crawley, WA, 6009, Australia

    Brian W. Clare

Authors
  1. Omar Deeb
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  2. Brian W. Clare
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Corresponding author

Correspondence to Brian W. Clare.

Electronic Supplementary Material

The following supplementary material is available for this article:

MOESM1 [Table S1. This material includes the different descriptors used in this study] (DOCX 38 kb)

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Deeb, O., Clare, B.W. QSAR of heterocyclic antifungal agents by flip regression. J Comput Aided Mol Des 22, 885–895 (2008). https://doi.org/10.1007/s10822-008-9223-6

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  • DOI: https://doi.org/10.1007/s10822-008-9223-6

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