Actas de congresos
A Priori Molecular Descriptors In Qsar: A Case Of Hiv-1 Protease Inhibitors: Ii. Molecular Graphics And Modeling
Registro en:
Journal Of Molecular Graphics And Modelling. , v. 21, n. 6, p. 499 - 515, 2003.
10933263
10.1016/S1093-3263(02)00202-4
2-s2.0-0037409261
Autor
Kiralj R.
Ferreira M.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 1.5-5.5Å cut-off distance, beyond van der Waals radii. Derivatives of 34 exhibit linear relationships between biological activity, molecular size and number of intermolecular interactions. © 2002 Elsevier Science Inc. All rights reserved. 21 6 499 515 Cohen, N.C., The molecular modeling perspective in drug design (1996) Guidebook on Molecular Modeling in Drug Design, pp. 1-17. , N.C. Cohen (Ed.), Academic Press, San Diego Hubbard, R.E., Molecular graphics and modeling: Tools of the trade (1996) Guidebook on Molecular Modeling in Drug Design, pp. 19-54. , N.C. 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