Background: In view of many current mosquito-borne diseases there is a need for
the design of novel repellents.
Objective: The objective of this article is to review the research of results carried out by the
authors in the computer-assisted design of novel mosquito repellents.
Method: Two methods in the computational design of repellents have been discussed: a)
Quantitative structure activity relationship (QSAR) studies from a set of repellents structurally
related to DEET using computed mathematical descriptors, and b) Pharmacophore based
modeling for design and discovery of novel repellent compounds including virtual screening
of compound databases and synthesis of novel analogues.
Results: Effective QSARs could be developed using mathematical structural descriptors. The
pharmacophore based method is an effective tool for the discovery of new repellent molecules.
Conclusion: Results reviewed in this article show that both QSAR and pharmacophore based
methods can be used to design novel repellent molecules.