Classification and Regression TreesStudies of HIV Reverse Transcriptase Inhibitors

• Published in: Journal of Chemical Information and Computer Sciences 2004-03, Vol.44 (2), p.716-726
• Main Authors: Daszykowski, M, Walczak, B, Xu, Q.-S, Daeyaert, F, de Jonge, M. R, Heeres, J, Koymans, L. M. H, Lewi, P. J, Vinkers, H. M, Janssen, P. A, Massart, D. L
• Format: Article
• Language: English
• Subjects: Algorithms; Artificial Intelligence; Binding Sites; Chemical bonds; Databases, Protein; Decision Trees; Energy Transfer; HIV; HIV Reverse Transcriptase - chemistry; HIV Reverse Transcriptase - drug effects; HIV-1 - drug effects; HIV-1 - genetics; Human immunodeficiency virus; Humans; Models, Molecular; Mutation; Pharmacology; Protease inhibitors; Protein Conformation; Quantitative Structure-Activity Relationship; Regression Analysis; Reverse Transcriptase Inhibitors - chemistry; Reverse Transcriptase Inhibitors - classification; Reverse Transcriptase Inhibitors - pharmacology; Tryptophan - chemistry
• ISSN: 0095-2338; 1549-9596; 1549-960X
• DOI: 10.1021/ci034170h

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.