Mathematics Faculty Articles

Title

Structure–activity relationships of benzimidazole derivatives as antiparasitic agents: Dual activity-difference (DAD) maps

Document Type

Article

Publication Date

11-8-2010

Publication Title

MedChemComm

ISSN

2040-2503

Volume

2

First Page

44

Last Page

49

Abstract

Parasitic infections still remain a major health threat in developing countries. Herein we report a systematic characterization of the structure–activity relationships (SAR) of a comprehensive set of benzimidazole derivatives tested against Trichomonas vaginalis and Giardia intestinalis. The analysis was based on pairwise comparisons of the activity similarity and molecular similarity using different molecular representations. Overall, results encourage simultaneous lead optimization efforts for benzimidazole derivatives active against both protozoan. In order to explore the activity profile of the benzimidazoles against the two parasites, we developed the dual activity-difference (DAD) map. DAD map is a complementary approach to systematically characterize the SAR of compound data sets.

Comments

© The Royal Society of Chemistry 2011

DOI

10.1039/C0MD00159G

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Peer Reviewed

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