SMILOGP - A PROGRAM FOR A FAST EVALUATION OF THEORETICAL LOG-P FROM THE SMILES CODE OF A MOLECULE

被引：27

作者：

CONVARD, T

DUBOST, JP

LESOLLEU, H

KUMMER, E

机构：

[1] Groupe D'etude Des Relations Structure Activité Et Analyse Chimique (G.E.R.S.A.A.C.), Laboratoire de Chimie Analytique, Bordeaux, F-33076, Place de la Victoire

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1994年 / 13卷 / 01期

关键词：

LIPOPHILICITY; HYDROPHOBICITY; LOG P; SMILES CODE; ATOMIC CODE;

D O I：

10.1002/qsar.19940130107

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

We present here a software that generates an extended connectivity matrix from the SMILES code of a molecule. This extended connectivity matrix allows the determination of the atomic code for an atomic fragment and then the attribution of its lipophilicity contribution fi. Then, log P can be easily computed by summing the fi values. This program which runs on IBM PC or compatible systems, can be used by chemists or pharmaco chemists interested in the fast evaluation of the lipophilicity of a series of molecules.

引用

页码：34 / 37

页数：4

共 8 条

[1] DETERMINATION OF HYDROPHOBIC PARAMETERS BY REVERSED-PHASE LIQUID-CHROMATOGRAPHY - THEORY, EXPERIMENTAL-TECHNIQUES, AND APPLICATION IN STUDIES ON QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS [J].

BRAUMANN, T .

JOURNAL OF CHROMATOGRAPHY, 1986, 373 (02) :191-225

[2]

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

[3]

CROIZET F, 1991, QUANT STRUCT-ACT REL, V10, P211

[4]

DALLET P, 1985, J MED CHEM CHIM THER, V20, P551

[5]

Hansch C., 1977, SUBSTITUENT CONSTANT

[6]

LEO A, 1990, COMPREHENSIVE MED CH, V4, P241

[7]

Rekker RF., 1977, HYDROPHOBIC FRAGMENT

[8]

Taylor P. J., 1990, COMPREHENSIVE MED CH, V4, P241

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