This paper describes the use of multivariate statistical procedure PCA as a tool to explore the inhibitory activity of classes of NNRTIs against HIV-1 viruses (wild type and more frequent mutants, Y181C, V106A, K103N, L100I) and against RT enzyme. The analysis of correlations between biological activity and molecular descriptors or similarity indexes allowed a reliable classification of the fifty five derivatives considered in this study. The best results were obtained in the case of L100I and K103N mutants for which the higher number of assignments was found when the principal components derived from the descriptors were used. On this basis this statistical approach is proposed as a reliable method for the prediction of the activity of NNRTIs, for which the data against mutant strains have not been reported.
|Numero di pagine||13|
|Rivista||QSAR AND COMBINATORIAL SCIENCE|
|Stato di pubblicazione||Published - 2004|
All Science Journal Classification (ASJC) codes
- Drug Discovery
- Computer Science Applications
- Organic Chemistry