Surface comparisons of some odour molecules: conformational calculations on sandalwood odour V

G Buchbauer; S Winiwarter; P Wolschann

doi:10.1007/BF00126216

Surface comparisons of some odour molecules: conformational calculations on sandalwood odour V

J Comput Aided Mol Des. 1992 Dec;6(6):583-92. doi: 10.1007/BF00126216.

Authors

G Buchbauer¹, S Winiwarter, P Wolschann

Affiliation

¹ Institut für Pharmazeutische Chemie, Universität Wien, Austria.

PMID: 1291627
DOI: 10.1007/BF00126216

Abstract

Molecular surface comparison seems to be a very suitable tool for the investigation of small differences between biologically active and inactive compounds of the same structural type. A fast method for such comparisons, based on volume matching followed by the estimation of comparable surface dots, is presented and applied on a few selected sandalwood odour molecules.

Publication types

Comparative Study
Research Support, Non-U.S. Gov't

MeSH terms

Humans
Molecular Conformation
Molecular Structure
Odorants*
Smell
Software
Software Design
Surface Properties
Wood