title: Quantum pharmacological analysis of structure-activity relationships for mefloquine antimalarial drugs using optimal transformations.
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.
authors.affiliation: Institute for General, Inorganic and Theoretical Chemistry, University of Innsburck, Austria.
authors.forename: V
authors.initials: V
authors.lastname: Nguyen-Cong
authors.forename: B M
authors.initials: BM
authors.lastname: Rode
mesh_terms: D000465:Algorithms; D000818:Animals; D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology*; D004563:Electrochemistry; D006801:Humans; D008288:Malaria / Q000188:drug therapy; D015767:Mefloquine / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology*; D017711:Nonlinear Dynamics; D010961:Plasmodium / Q000187:drug effects; D013329:Structure-Activity Relationship
chemical_list: D000962:Antimalarials; D015767:Mefloquine