Artículos de revistas
A Priori Molecular Descriptors In Qsar: A Case Of Hiv-1 Protease Inhibitors. Ii. Molecular Graphics And Modeling.
Registro en:
Journal Of Molecular Graphics & Modelling. v. 21, n. 6, p. 499-515, 2003-Jun.
1093-3263
10.1016/S1093-3263(02)00202-4
12676237
Autor
Kiralj, Rudolf
Ferreira, Márcia M C
Institución
Resumen
Molecular graphics and modeling methods illustrated the chemical background of the a priori approach from part I, and visualized steric and electronic enzyme-inhibitor relationships at qualitative and quantitative level for 34 and its derivatives. The enzyme-inhibitor electron density overlap occurs at 1.5-5.5A cut-off distance, beyond van der Waals radii. Derivatives of 34 exhibit linear relationships between biological activity, molecular size and number of intermolecular interactions. 21 499-515