A new search algorithm for QSPR/QSAR theories:: Normal boiling points of some organic molecules

被引：95

作者：

Duchowicz, PR ^{[1
]}

Castro, EA ^{[1
]}

Fernández, FM ^{[1
]}

Gonzalez, MP ^{[1
]}

机构：

[1] Univ Nacl La Plata, Fac Ciencias Exactas, Dept Quim, Div Quim Teor, RA-1900 Buenos Aires, DF, Argentina

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 412卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.07.016

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We test a new algorithm for the search of an optimal subset of molecular descriptors from a large set of them. As a practical realistic application we predict the normal boiling points of 200 organic molecules by means of molecular descriptors selected from a set of more than thousand of rigid molecular descriptors produced by the DRAGON 5 evaluation software, plus two flexible descriptors. We thus improve previous results derived from the application of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. (c) 2005 Elsevier B.V. All rights reserved.

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收藏

页码：376 / 380

页数：5

相关论文

共 32 条

[1] New electrotopological descriptor for prediction of boiling points of alkanes and aliphatic alcohols through artificial neural network and multiple linear regression analysis [J].

Arupjyoti, S ;

Iragavarapu, S .

COMPUTERS & CHEMISTRY, 1998, 22 (06) :515-522

[2] A comparative study of topological and geometrical parameters in estimating normal boiling point and octanol/water partition coefficient [J].

Basak, SC ;

Gute, BD ;

Grunwald, GD .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (06) :1054-1060

[3]

DAVIES AMC, 2003, SPECTROSC EUR, V15, P24

[4] Prediction of chemical biotransfer of organic chemicals from cattle diet into beef and milk using the molecular connectivity index [J].

Dowdy, DL ;

McKone, TE ;

Hsieh, DPH .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 1996, 30 (03) :984-989

[5]

DUCHOWICZ PR, 2006, IN PRESS MATCH COMMU, V55

[6] PREDICTION OF BOILING POINTS AND CRITICAL-TEMPERATURES OF INDUSTRIALLY IMPORTANT ORGANIC-COMPOUNDS FROM MOLECULAR-STRUCTURE [J].

EGOLF, LM ;

WESSEL, MD ;

JURS, PC .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1994, 34 (04) :947-956

[7] PREDICTION OF BOILING POINTS OF ORGANIC HETEROCYCLIC-COMPOUNDS USING REGRESSION AND NEURAL-NETWORK TECHNIQUES [J].

EGOLF, LM ;

JURS, PC .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1993, 33 (04) :616-625

[8] Neural network based quantitative structural property relations (QSPRs) for predicting boiling points of aliphatic hydrocarbons [J].

Espinosa, G ;

Yaffe, D ;

Cohen, Y ;

Arenas, A ;

Giralt, F .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2000, 40 (03) :859-879

[9] QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals [J].

González, MP ;

Toropov, AA ;

Duchowicz, PR ;

Castro, EA .

MOLECULES, 2004, 9 (12) :1019-1033

[10] Assessing model fit by cross-validation [J].

Hawkins, DM ;

Basak, SC ;

Mills, D .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2003, 43 (02) :579-586

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