Quantitative structure-activity relationship studies of boron-containing dipeptide proteasome inhibitors using calculated mathematical descriptors

Topological indices (TIs) and atom pairs (APs) were used to develop quantitative structure-activity relationship (QSAR) models of a set of 58 dipeptide boronic acids which are potent inhibitors of proteasome and have found applications in the treatment of various types of cancers. Of the three linear regression methods used for QSAR development, viz., principal components regression (PCR), partial least square (PLS), and ridge regression (RR), the last method gave the most satisfactory models whereas the remaining two methods yielded poor models. RR results obtained in this paper using TIs and APs are comparable to the CoMFA and CoMSIA results reported in the literature with the same set of compounds.