Summary
A series of non-steroidal inhibitors of aromatase, structurally related to fadrozole (2), was investigated with the aim of developing a 3D QSAR model using the Comparative Molecular Field Analysis (CoMFA) technique. The alignment of the molecules was performed following two approaches (atom-by-atom and field fit), both starting from an initial hypothesis of superimposition of fadrozole to a steroidal inhibitor (3). From a number of CoMFA models built with different characteristics, one was recognized as the most statistically relevant; this one is discussed in detail. The features of the 3D QSAR model are consistent with those of other 3D and QSAR models of aromatase and its inhibitors.
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Recanatini, M. Comparative molecular field analysis of non-steroidal aromatase inhibitors related to fadrozole. J Computer-Aided Mol Des 10, 74–82 (1996). https://doi.org/10.1007/BF00124467
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DOI: https://doi.org/10.1007/BF00124467