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.


Marcelo S. Castilho, Matheus P. Postigo, Caroline B.V. de Paula, Carlos A. Montanari, Glaucius Oliva, Adriano D. Andricopulo
January 15, 2006
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