Affordable Access

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

Authors
  • Kiralj, Rudolf
  • Ferreira, Márcia M C
Type
Published Article
Journal
Journal of Molecular Graphics and Modelling
Publisher
Elsevier
Publication Date
Jun 01, 2003
Volume
21
Issue
6
Pages
499–515
Identifiers
PMID: 12676237
Source
Medline
License
Unknown

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.

Report this publication

Statistics

Seen <100 times