In this paper we describe a comparative analysis betweenmultivariate and dockingmethods in the study of the drug resistance to the reverse transcriptase and the protease inhibitors. In our early papers we developed a simple but efficient method to evaluate the features of compounds thatare less likely to trigger resistance or are effective against mutant HIV strains, using the multivariate statistical proceduresPCA and DA. In the attempt to create a more solid background for the prediction of susceptibility or resistance, we carried out a comparative analysis between our previousmultivariate approach and molecular docking study. The intent of this paper is not only to find further support to the results obtained by the combined use of PCA and DA, but also to evidence the structural features, in terms of molecular descriptors, similarity, and energetic contributions, derived from docking, which can account for the arising of drugresistance against mutant strains.
|Numero di pagine||11|
|Rivista||Journal of Computer-Aided Molecular Design|
|Stato di pubblicazione||Published - 2008|
All Science Journal Classification (ASJC) codes
- Drug Discovery
- Computer Science Applications
- Physical and Theoretical Chemistry