Several techniques have been used to study the mechanisms by which receptors recognize
ligands, one of them being quantitative structure activity relationship analysis of compounds. This method
facilitates the description of molecular details involved in drug recognition by molecular receptors, as well
as the molecular mechanism involved. This technique constitutes an essential tool to investigate chemical,
electronic, and structural features affecting the leishmanicidal activity of compounds. However, few studies
address this topic in Leishmania. Efforts should be made to stimulate research in this area and thus describe
the characteristics of leishmanicidal drugs and their interaction with molecular receptors. The present
chapter summarizes progress made recently in quantitative structure activity relationship studies of
leishmanicidal compounds in experimental and in vivo scenarios. The review highlights possible critical
spots in drug design and discusses the potential activity of compounds against different strains of the
parasite as a way to optimize the treatment of leishmaniasis.
Keywords: QSAR, leishmaniasis, Lipinski's rule.
