title: Classification and regression trees--studies of HIV reverse transcriptase inhibitors.
abstract: In this paper, the application of Classification And Regression Trees (CART) is presented for the analysis of biological activity of Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs). The data consist of the biological activities, expressed as pIC50, of 208 NNRTIs against wild-type HIV virus (HIV-1) and four mutant strains (181C, 103N, 100I, 188L) and the computed interaction energies with the Reverse Transcriptase (RT) binding pocket. CART explains the observed biological activity of NNRTIs in terms of interactions with individual amino acids in the RT binding pocket, i.e., the original data variables.
authors.affiliation: FABI, ChemoAC, Vrije Universiteit Brussels, Laarbeeklaan 103, B-1090 Brussels, Belgium.
authors.forename: M
authors.initials: M
authors.lastname: Daszykowski
authors.forename: B
authors.initials: B
authors.lastname: Walczak
authors.forename: Q-S
authors.initials: QS
authors.lastname: Xu
authors.forename: F
authors.initials: F
authors.lastname: Daeyaert
authors.forename: M R
authors.initials: MR
authors.lastname: de Jonge
authors.forename: J
authors.initials: J
authors.lastname: Heeres
authors.forename: L M H
authors.initials: LM
authors.lastname: Koymans
authors.forename: P J
authors.initials: PJ
authors.lastname: Lewi
authors.forename: H M
authors.initials: HM
authors.lastname: Vinkers
authors.forename: P A
authors.initials: PA
authors.lastname: Janssen
authors.forename: D L
authors.initials: DL
authors.lastname: Massart
mesh_terms: D000465:Algorithms; D001185:Artificial Intelligence; D001665:Binding Sites; D030562:Databases, Protein; D003663:Decision Trees; D004735:Energy Transfer; D054303:HIV Reverse Transcriptase / Q000737:chemistry* / Q000187:drug effects; D015497:HIV-1 / Q000187:drug effects* / Q000235:genetics; D006801:Humans; D008958:Models, Molecular; D009154:Mutation; D011487:Protein Conformation; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry* / Q000145:classification / Q000494:pharmacology*; D014364:Tryptophan / Q000737:chemistry
chemical_list: D018894:Reverse Transcriptase Inhibitors; D014364:Tryptophan; D054303:HIV Reverse Transcriptase