title: Classification models for neocryptolepine derivatives as inhibitors of the β-haematin formation.
abstract: This paper describes the construction of a QSAR model to relate the structures of various derivatives of neocryptolepine to their anti-malarial activities. QSAR classification models were build using Linear Discriminant Analysis (LDA), Quadratic Discriminant Analysis (QDA), Classification and Regression Trees (CART), Partial Least Squares-Discriminant Analysis (PLS-DA), Orthogonal Projections to Latent Structures-Discriminant Analysis (OPLS-DA), and Support Vector Machines for Classification (SVM-C), using four sets of molecular descriptors as explanatory variables. Prior to classification, the molecules were divided into a training and a test set using the duplex algorithm. The different classification models were compared regarding their predictive ability, simplicity, and interpretability. Both binary and multi-class classification models were constructed. For classification into three classes, CART and One-Against-One (OAO)-SVM-C were found to be the best predictive methods, while for classification into two classes, LDA, QDA and CART were.
authors.affiliation: Analytical Chemistry and Pharmaceutical Technology, Center for Pharmaceutical Research, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium.
authors.forename: B
authors.initials: B
authors.lastname: Dejaegher
authors.forename: L
authors.initials: L
authors.lastname: Dhooghe
authors.forename: M
authors.initials: M
authors.lastname: Goodarzi
authors.forename: S
authors.initials: S
authors.lastname: Apers
authors.forename: L
authors.initials: L
authors.lastname: Pieters
authors.forename: Y
authors.initials: Y
authors.lastname: Vander Heyden
mesh_terms: D000470:Alkaloids / Q000737:chemistry* / Q000494:pharmacology*; D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology*; D016002:Discriminant Analysis; D006420:Hemeproteins / Q000037:antagonists & inhibitors* / Q000378:metabolism*; D006801:Humans; D016018:Least-Squares Analysis; D008288:Malaria / Q000188:drug therapy; D008954:Models, Biological; D010963:Plasmodium falciparum / Q000187:drug effects; D021281:Quantitative Structure-Activity Relationship; D011804:Quinolines / Q000737:chemistry* / Q000494:pharmacology*; D060388:Support Vector Machine
chemical_list: D000470:Alkaloids; D000962:Antimalarials; D006420:Hemeproteins; D011804:Quinolines; C414982:neocryptolepine; C020753:hemozoin