Graph representations of molecular similarity measures based on topological resolution

Journal of Computational Methods in Sciences and Engineering

Volumn 5, Issue 1, 2005, Pages 109-114

  Mezey, Paul G ^a,b,c  

^a MEMORIAL UNIVERSITY OF NEWFOUNDLAND   (Canada)

^b INSTITUTE FOR ADVANCED STUDY   (Hungary)

^c CODATA Secretariat ^*  (France)

Author keywords

graph representations; QShAR (Quantitative Shape Activity Relations) database analysis; resolution based similarity measures; similarity searches in databases; Topological similarity measures

Indexed keywords

DATABASE SYSTEMS; MOLECULES;

DATABASE ANALYSIS; GRAPH REPRESENTATION; SIMILARITY MEASURE; SIMILARITY SEARCH; TOPOLOGICAL SIMILARITY;

TOPOLOGY;

EID: 43249084154     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/jcm-2005-5109     Document Type: Article

References (7)

1. P.G. Mezey, The degree of similarity of three-dimensional bodies; applications to molecular shapes, J. Math. Chem. 7 (1991), 39-49.
2. P.G. Mezey, Shape-similarity relations based on topological resolution, J. Math. Chem. 27 (2000), 61-69.
3. P.G. Mezey, Shape in Chemistry: An Introduction to Molecular Shape and Topology, VCH Publishers, New York, 1993.
4. P.G. Mezey, Quantum chemistry of macromolecular shape, Internat. Rev. Phys. Chem. 16 (1997), 361-388.
5. P.G. Mezey, Shape in quantum chemistry, in: Conceptual Trends in Quantum Chemistry, (Vol. 3), J.-L. Calais and E.S. Kryachko, eds, Kluwer Academic Publ., Dordrecht, The Netherlands, 1997, pp. 519-550.
6. P.G. Mezey, Topological Methods of Molecular Shape Analysis: Continuum Models and Discretization, DIMACS Series in Discrete Mathematics and Theoretical Computer Science 51 (2000), 267-278.
7. P.G. Mezey, R. Ponec, L.I. Amat and R. Carbo-Dorca, Quantum Similarity Approach to the Characterization of Molecular Chirality, Enantiomer 4 (1999), 371-378.