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Updated: Aug 15, 2026

Optimized Griess Reaction for UV-Vis and Naked-eye Determination of Anti-malarial Primaquine
Published on: October 11, 2019
Quantum pharmacological analysis of structure-activity relationships for mefloquine antimalarial drugs using optimal
1Institute for General, Inorganic and Theoretical Chemistry, University of Innsburck, Austria.
Abstract:
Optimal nonlinear transformations provided by alternating conditional expectations (ACE) method are used to study the relationship between electronic structure and antimalarial activity of mefloquine and its substituted derivatives. The electronic structure of these molecules is featured by atomic net charges evaluated on the basis of CNDO/2 molecular orbital calculations. A comparison to multiple linear regression (MLR) and partial least squares (PLS) method is also included. The results show that ACE can be a useful and well-suited technique for establishing QSAR and predicting the pharmacological activity of compounds.
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