Extended GT-STAF information indices based on Markov approximation models

被引：7

作者：

Barigye, Stephen J. ^{[1
]}

Marrero-Ponce, Yovani ^{[1
,2
,3
]}

Alfonso-Reguera, Vitalio ^{[4
]}

Perez-Gimenez, Facundo ^{[3
]}

机构：

[1] Univ Cent Martha Abreu de Las Villas, Fac Chem Pharm, Unit Comp Aided Mol Biosil Discovery & Bioinforma, CAMD BIR Unit, Santa Clara 54830, Villa Clara, Cuba

[2] Univ Valencia, Edifici Inst Paterna, Inst Univ Ciencia Mol, E-46071 Valencia, Spain

[3] Univ Valencia, Fac Farm, Dept Quim Fis, Unidad Invest Diseno Farmacos & Conectividad Mol, E-46003 Valencia, Spain

[4] Univ Cent Martha Abreu de Las Villas, Fac Elect Engn, Dept Telecommun Engn, Santa Clara 54830, Villa Clara, Cuba

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 570卷

关键词：

EDGE ADJACENCY RELATIONSHIPS; CONNECTIVITY INDEXES; TOPOLOGICAL INDEX; MOLECULAR CONNECTIVITY; LINE GRAPH; DEFINITION; QSPR;

D O I：

10.1016/j.cplett.2013.03.057

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：

A series of novel information theory-based molecular parameters derived from the insight of a molecular structure as a chemical communication system were recently presented and usefully employed in QSAR/QSPRs (J. Comp. Chem, 2013, 34, 259; SAR and QSAR in Environ. Res. 2013, 24). This approach permitted the application of Shannon's source and channel coding entropic measures to a chemical information source comprised of molecular 'fragments', using the zero-order Markov approximation model (atom-based approach). This report covers the theoretical aspects of the extensions of this approach to higher-order models, introducing the first, second and generalized-order Markov approximation models. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：147 / 152

页数：6

共 37 条

[1]

[Anonymous], 2006, Elements of Information Theory

[2] Event-based criteria in GT-STAF information indices: theory, exploratory diversity analysis and QSPR applications [J].

Barigye, S. J. ;

Marrero-Ponce, Y. ;

Martinez Lopez, Y. ;

Martinez Santiago, O. ;

Torrens, F. ;

Garcia Domenech, R. ;

Galvez, J. .

SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 2013, 24 (01) :3-34

[3]

Barigye S.J., CHEM REV UNPUB

[4]

Barigye S.J., CURR COMPUT IN PRESS

[5] Relations frequency hypermatrices in mutual, conditional and joint entropy-based information indices [J].

Barigye, Stephen J. ;

Marrero-Ponce, Yovani ;

Martinez-Lopez, Yoan ;

Torrens, Francisco ;

Manuel Artiles-Martinez, Luis ;

Pino-Urias, Ricardo W. ;

Martinez-Santiago, Oscar .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 34 (04) :259-274

[6]

Baskin Igor, 2008, P1, DOI 10.1039/9781847558879-00001

[7] GENERALIZATION OF THE GRAPH CENTER CONCEPT, AND DERIVED TOPOLOGICAL CENTRIC INDEXES [J].

BONCHEV, D ;

BALABAN, AT ;

MEKENYAN, O .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1980, 20 (02) :106-113

[8]

BONCHEV D, 1989, J MOL STRUC-THEOCHEM, V54, P155, DOI 10.1016/0166-1280(89)85011-0

[9]

Cao CZ, 1996, ACTA CHIM SINICA, V54, P533

[10]

Desurvire E, 2009, CLASSICAL AND QUANTUM INFORMATION THEORY: AN INTRODUCTION FOR THE TELECOM SCIENTIST, P1, DOI 10.1017/CBO9780511803758

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