Qcodes - Fast topological descriptors for macromolecules

Journal of Chemical Information and Computer Sciences

Volumn 42, Issue 6, 2002, Pages 1370-1377

  Garcia, Edgardo ^a  

^a UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DESCRIPTORS;

ALGORITHMS; DATABASE SYSTEMS; ITERATIVE METHODS; MOLECULAR STRUCTURE; TOPOLOGY;

MACROMOLECULES;

EID: 0036865138     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci025542+     Document Type: Article

References (18)

1. Pogliani, L. From molecular connectivity indices to semiempirical connectivity terms. Recent trends in graph theoretical descriptors. Chem. Rev. 2000, 100, 3827-3858.
2. Mihalic, Z. Comparative study of molecular descriptors derived from distance matrix. J. Chem. Inf. Comput. Sci. 1992, 32, 28-37.
3. Trinajstic, N. Chemical graph theory, 2nd ed.; CRC Press: Boca Raton, 1992.
4. Balaban, A.T., Ed. Chemical applications of graph theory; Academic Press: London, 1986.
5. Balaban, A.T., et al. Topological indices for structure-activity correlations. Topics in current chemistry; Springer: Berlin, Heidelberg, New York, Tokyo, 1983; Vol. 114, pp 21-55.
6. Garcia, E.; Reyes, L.M. PROLOG representation of molecular structures and pattern recognition. J. Mol. Struct. (TEOCHEM) 1993, 282, 175-185.
7. Garcia, E. MATCHEM: A symbolic model for the computer representation and manipulation of chemical structures and reactions, Ph.D. Thesis, Instituto de Química, Universidade de Brasilia, Brasilia DF, Brasil, 1994. MATCHEM is currently implemented in Arity-Prolog 32 for MS Windows operating systems.
8. Smith, D.W. A new method of estimating atomic charges by electronegativity equilibration. J. Chem. Educ. 1990, 67, 7, 559-562.
9. Gasteiger, J.; Marsili, M. Iterative partial equalization of orbital etectronegativity - a rapid access to atomic charges. Tetrahedron 1980, 36, 3219-3288.
10. Hall L.H.; Mohney B.; Kier, L.B. The electrotopological state: structure information at the atomic level for molecular graphs. J. Chem. Inf. Comput. Sci. 1991, 31, 76-82.
11. Isaacs, N.S. Physical Organic Chemistry; Longman Group UK Limited: 1987; p 31.
12. WebLab ViewerLite 3.5; Molecular Simulations Inc., Now Accelrys DS ViewerLite, 1999 (www.accelrys.com).
13. Volkmar Vill, LiqCryst - Database of Liquid Crystalline Compounds, (http://liqcryst.chemie.uni-hamburg.de), LCI Publisher GmbH, Eichenstr. 3, D-20259, Hamburg, Germany.
14. Glaser, M.A.; García, E.; Ginzburg, V.V.; Malzbender, R.; Clark, N.A.; Walba, D.M. Computer-aided design of ferroelectric liquid crystals. Mol. Phys. Reports 1995, 10, 26-47.
15. Arity-Prolog32, A freely available Prolog interpreter and compiler, Arity Corporation (www. Arity.com), Damonmill Square, Concord, MA.
16. WinZip, WinZip Computing Inc. (www.winzip.com), P.O. Box 540, Mansfield, CT.
17. García, E.; Glaser, M.A.; Clark, N.A.; Walba, D.M. HFF: A force field for liquid crystal molecules. J. Mol. Struct. (TEOCHEM) 1999, 464, 39-48.
18. Glaser, M.A.; García, E.; Clark, N.A.; Walba, D.M. Quantum chemistry based force fields for soft matter. Spectrochim. Acta Part A 1997, 53, 1325-1340.