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 (atomby-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. © 1996 ESCOM Science Publishers B.V.
Comparative molecular field analysis of non-steroidal aromatase inhibitors related to fadrozole / Recanatini M.. - In: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. - ISSN 0920-654X. - STAMPA. - 10:1(1996), pp. 74-82. [10.1007/BF00124467]
Comparative molecular field analysis of non-steroidal aromatase inhibitors related to fadrozole
Recanatini M.
1996
Abstract
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 (atomby-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. © 1996 ESCOM Science Publishers B.V.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
