Two- and Three-dimensional Quantitative Structure-activity Relationships for a Series of Purine Nucleoside Phosphorylase Inhibitors

Comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis, and hologramquantitative structure-activity relationship (HQSAR) studies were conducted on a series of 52 training set inhibitors of calf spleen purine nucleoside phosphorylase (PNP). Significant cross-validated correlation coefficients (CoMFA, q2=0.68; CoMSIA, q2=0.66; and HQSAR, q2=0.70) were obtained, indicating the potential of the models for untested compounds.