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A priori molecular descriptors in QSAR: a case of HIV-1 protease inhibitors. II. Molecular graphics and modeling.

Authors
Type
Published Article
Journal
Journal of Molecular Graphics and Modelling
1093-3263
Publisher
Elsevier
Publication Date
Volume
21
Issue
6
Pages
499–515
Identifiers
PMID: 12676237
Source
Medline

Abstract

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.

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