A RAPID METHOD FOR MOLECULAR SHAPE COMPARISON OF MEDIUM-SIZED MOLECULES - CONFORMATIONAL CALCULATIONS ON SANDALWOOD ODOR .4.

被引:15
作者
BECKER, A
BUCHBAUER, G
WINIWARTER, S
WOLSCHANN, P
机构
[1] UNIV VIENNA,INST THEORET CHEM & STRAHLENCHEM,A-1090 VIENNA,AUSTRIA
[2] UNIV VIENNA,INST PHARMAZEUT CHEM,A-1090 VIENNA,AUSTRIA
来源
MONATSHEFTE FUR CHEMIE | 1992年 / 123卷 / 05期
关键词
MOLECULAR SHAPE; MOLECULAR SURFACE COMPARISON; VANDERWAALS SURFACE; COMPUTER AIDED FRAGRANCE DESIGN; SANDALWOOD ODOR;
D O I
10.1007/BF00817596
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A fast method of a surface comparison of two or more molecules to be matched is presented. The Van der Waals surfaces of molecules are described by points calculated as the intersection of grid lines with the molecular surface. The mean surface of various molecules with the same biological activity can be constructed. It is used for further comparisons with similar molecules lacking this activity. Deviations of any molecular surface from the mean surface can be mapped onto the surface. The method was tested on a distinct group of sandalwood odor molecules and it was shown that such matching and comparison procedures are useful in the investigation of odor structure-activity relationships proposed as CAFD (computer aided fragrance design).
引用
收藏
页码:405 / 416
页数:12
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