Journal of Computer-Aided Molecular Design

, Volume 20, Issue 2, pp 83–95

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques

Authors

  • Antreas Afantitis
    • School of Chemical EngineeringNational Technical University of Athens
    • Department of ChemoInformaticsNovaMechanics Ltd
  • Georgia Melagraki
    • School of Chemical EngineeringNational Technical University of Athens
    • School of Chemical EngineeringNational Technical University of Athens
  • Panayiotis A.  Koutentis
    • Department of ChemistryUniversity of Cyprus
  • John Markopoulos
    • Department of ChemistryUniversity of Athens
  • Olga Igglessi-Markopoulou
    • School of Chemical EngineeringNational Technical University of Athens
Article

DOI: 10.1007/s10822-006-9038-2

Cite this article as:
Afantitis, A., Melagraki, G., Sarimveis, H. et al. J Comput Aided Mol Des (2006) 20: 83. doi:10.1007/s10822-006-9038-2

Summary

A linear quantitative–structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives with CCR5 binding affinity. For the selection of the best variables the Elimination Selection-Stepwise Regression Method (ES-SWR) is utilized. The predictive ability of the model is evaluated against a set of 13 compounds. Based on the produced QSAR model and an analysis on the domain of its applicability, the effects of various structural modifications on biological activity are investigated. The study leads to a number of guanidine derivatives with significantly improved predicted activities.

Keywords

CCR5binding affinityQSARvirtual screening

Copyright information

© Springer Science+Business Media, Inc. 2006