Classification and regression trees--studies of HIV reverse transcriptase inhibitors

J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):716-26. doi: 10.1021/ci034170h.

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.

MeSH terms

  • Algorithms
  • Artificial Intelligence
  • Binding Sites
  • Databases, Protein
  • Decision Trees
  • Energy Transfer
  • HIV Reverse Transcriptase / chemistry*
  • HIV Reverse Transcriptase / drug effects
  • HIV-1 / drug effects*
  • HIV-1 / genetics
  • Humans
  • Models, Molecular
  • Mutation
  • Protein Conformation
  • Quantitative Structure-Activity Relationship
  • Regression Analysis
  • Reverse Transcriptase Inhibitors / chemistry*
  • Reverse Transcriptase Inhibitors / classification
  • Reverse Transcriptase Inhibitors / pharmacology*
  • Tryptophan / chemistry

Substances

  • Reverse Transcriptase Inhibitors
  • Tryptophan
  • HIV Reverse Transcriptase