LIPOPHILICITY FORCE-FIELD PROFILE - AN EXPRESSIVE VISUALIZATION OF THE LIPOPHILICITY MOLECULAR-POTENTIAL GRADIENT

被引：36

作者：

CROIZET, F ^{[1
]}

LANGLOIS, MH ^{[1
]}

DUBOST, JP ^{[1
]}

BRAQUET, P ^{[1
]}

AUDRY, E ^{[1
]}

DALLET, P ^{[1
]}

COLLETER, JC ^{[1
]}

机构：

[1] LAB CHIM ANALYT URA,ETUDE RELAT STRUCT ACT & ANAL CHIM GRP,605 PL VICTOIRE,F-33076 BORDEAUX,FRANCE

来源：

JOURNAL OF MOLECULAR GRAPHICS | 1990年 / 8卷 / 03期

关键词：

lipophilicity; lipophilicity molecular potential; QSAR;

D O I：

10.1016/0263-7855(90)80056-L

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

This paper proposes a new tool that allows us to see the following in the same frame: (1) 3D geometrical features of a molecule, and (2) pseudo-3D representation of the lipohilicity molecular potential. It thus becomes very easy to compare the lipohilicity molecular potential gradient of different molecules having the same pharmacological properties. An example of two structurally dissimilar anti-PAF molecules is given. © 1990.

引用

页码：153 / 155

页数：3

共 9 条

[1]

AUDRY E, 1989, EUR J MED CHEM, P155

[2]

AUDRY E, 1986, EUR J MED CHEM, P71

[3]

AUDRY E, 1985, THESIS BORDEAUX

[4]

BRAQUET P, 1988, ADV INFLAMMAT RES, V12, P135

[5]

BROTO P, 1984, EUR J MED CHEM, V19, P71

[6]

DUBOST JP, 1987, QSAR DRUG DESIGN TOX, V17, P169

[7] 3D MOLECULAR LIPOPHILICITY POTENTIAL PROFILES - A NEW TOOL IN MOLECULAR MODELING [J].

FURET, P ;

SELE, A ;

COHEN, NC .

JOURNAL OF MOLECULAR GRAPHICS, 1988, 6 (04) :182-&

[8]

Rekker RF., 1977, HYDROPHOBIC FRAGMENT

[9]

van de Waterbeemd H., 1987, ADV DRUG RES, P87

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