This paper describes the use of the multivariate statistical procedure principal component analysis as a toolto explore the inhibitory activity of classes of protease inhibitors (PIs) against HIV-1 viruses (wild type andmore-frequent single mutants, V82A, V82F, and I84V) and against protease enzymes. The analysis ofcorrelations between biological activity and molecular descriptors or similarity indexes allowed a reliableclassification of the 51 derivatives considered in this study. The best results were obtained in the case of theI84V mutant for which a high number of predictions was achieved. On this basis, this statistical approachis proposed as a reliable method for the prediction of the activity of PIs, for which the data against mutantstrains have not been reported.
|Numero di pagine||12|
|Rivista||Journal of Chemical Information and Modeling|
|Stato di pubblicazione||Published - 2006|
All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Library and Information Sciences