MOLECULAR-SURFACE COMPARISON - APPLICATION TO DRUG DESIGN

被引：15

作者：

BLANEY, F

FINN, P

PHIPPEN, R

WYATT, M

机构：

[1] PFIZER LTD,CENT RES,SANDWICH,KENT,ENGLAND

[2] IBM UNITED KINGDOM LTD,CTR SCI,WINCHESTER SO23 9DR,ENGLAND

来源：

JOURNAL OF MOLECULAR GRAPHICS | 1993年 / 11卷 / 02期

关键词：

MOLECULAR COMPARISON; MOLECULAR GRAPHICS; GNOMONIC PROJECTION; DRUG DESIGN; MOLECULAR SURFACE; SURFACE COMPARISON;

D O I：

10.1016/0263-7855(93)87003-N

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

An interactive system for the display and manipulation of molecular surface properties is presented. The property at the molecular surface is mapped onto the sphere by gnomonic projection. This representation allows direct comparison of the surface properties of pairs of molecules. The system allows the user to explore the similarities between a pair of molecules in an interactive manner, and provides extensive visual (color-coded field and field difference maps) and numerical (rms difference value) aids to complement the user's chemical intuition. Examples of the use of the system to study beta-lactam compounds and phosphodiesterase inhibitors are presented.

引用

页码：98 / &

共 12 条

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