Molecular descriptor based on a molar refractivity partition using Randictype graph-theoretical invariant

Journal of Pharmacy and Pharmaceutical Sciences

Volumn 5, Issue 3, 2002, Pages 258-265

  Padron J A ^a   Carrasco, R ^a   Pellon R F ^a  

^a Center of Pharmaceutical Chemistry Cuba   (Cuba)

Author keywords

[No Author keywords available]

Indexed keywords

BARBITURIC ACID DERIVATIVE; ESTERASE INHIBITOR; ISOINDOLE DERIVATIVE; LIPOXYGENASE INHIBITOR; DRUG; LIGAND;

ANESTHESIA INDUCTION; ARTICLE; CELL GROWTH; CHEMICAL STRUCTURE; CONTROLLED STUDY; DISPERSION; ENZYME INHIBITION; GROWTH INHIBITION; HYBRID; ISOMER; MATHEMATICAL COMPUTING; MOLECULAR MODEL; MOLECULAR WEIGHT; MOUSE; NONHUMAN; PHASE PARTITIONING; PHYSICAL CHEMISTRY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; THEORY; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; STATISTICAL MODEL; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

CHEMISTRY, PHARMACEUTICAL; COMPUTER SIMULATION; LIGANDS; MODELS, CHEMICAL; MODELS, STATISTICAL; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 0036769631     PISSN: 14821826     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (26)

1. Kubinyi, H., QSAR: Hansch Analysis and Related Approaches, pp. 6-13. En: Methods and Principles in Medicinal Chemistry, R. Mannhold, P. Krogsgaard-Larsen y H. Timmerman, Eds. VCH Publishers, Inc., New York, 1993
2. Ibid. pp.21-55
3. Randic, M. On Characterization of Molecular Branching, J.Am.Chem.Soc., 97:6609-6615, 1975
4. Ghose A.K. and Crippen, G.M., Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition coefficients as a Measure of hydrophobicity, J.Comput.Chem., 7:565-577, 1986, and references therein
5. Ghose A.K. and Crippen, G.M., Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships 2. Modeling Dispersive and Hydrophobic Interactions J.Comput.Chem., 27:21-35, 1987
6. Glasstone, S. Thermodynamics for Chemists. La Habana, Instituto Cubano del Libro, 1969
7. Ghose A.K.; Pritchett, A; Crippen, G.M. Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships 3. J.Comput.Chem., 9:80-90, 1988
8. Viswanadhan,V.N.; Ghose A.K.; Revankar, G.R. and Robins, R.K., Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed quantitative Structure-Activity Relationships 4. Additional Parameters for Hydrophobic and Dispersive Interactions and Their Application for an Automated Superposition of Certain Naturally Occurring Nucleoside Antibiotics, J.Chem.Inf.Comput.Sci, 29:163-172, 1989
9. Harary, F., Graph Theory, Addison-Wesley, Reading MA, 1969
10. Basak, S.C.; Magnuson, V.R.; Niemi, G.J.; Regal, R.R.; Veith, G.D. Topological Indices: Their Nature, Mutual Relatedness, and Applications, Math. Model, 8:300-305, 1987
11. Randic, M.; Hansen, P.J.; Jurs, P.C., Search for Useful Graph theoretical Invariants of Molecular Structure J.Chem.Inf. Comput.Sci., 28:60-68, 1988.
12. Kier L.B. and Hall L.H., The Nature of Structure-Activity Relationships and their Relation to Molecular Connectivity Eur. J. Med. Chem. Chim. Ther., 12, 307-314, 1977
13. Kier L.B. and Hall L.H., General Definition of Valence Delta Values for Molecular Connectivity J.Pharmacol.Sci., 72:1170-1181, 1983
14. Kier L.B. and Hall L.H., Derivation and Significance of Valence Molecular Connectivity, J.Pharm.Sci. 70:583-589, 1981
15. Molconn-Z 3.50 Manual; www.eslc.vabiotech.com/molconn/manuals/350/chapone.html
16. Riga Editor, Institute of Organic Synthesis, Latvian Academy of Science, Riga, Latvia 1990
17. Padrón, J.A. and Carrasco, R.; La Habana, (2002). Program for the calculation of MRχ Index. It will be submitted on request.
18. Randic M., Generalized Molecular Descriptors, J.Math.Chem., 7:155-168, 1991
19. Reid, R. C.; Prausnitz, J. M y Poling, B. E.; "The Properties of Gases and Liquids", McGraw-Hill Book Co., New York, 4th Ed. 1987
20. M Values of Isomeric Phenol Derivatives in Structure-Biological Activity Studies: Part V!., J. Planar Chromatogr. 8:51-62, 1995
21. Padrón, J.A.; Carrasco, R.; Marrero, J. and Pardillo, E.; Topologic and Topographic Indices for the Prediction of Solvent Accesible Surface Area of hydrocarbons, Revista CENIC Ciencias Químicas, 32:99-103, 2001 (Spanish)
22. Lukovits I., Decomosition of the Wiener topological Index. Application to Drug-Receptor Interactions, J.Chem.Soc.Perkin Trans. II, 1667-1671, 1988
23. Estrada E., Three-Dimensional Molecular Descriptors Based on Electron Charge Density Weighted Graphs J.Chem.Inf.Comput.Sci, 35:708-713, 1995
24. Richard, A.J. and Kier L. B., Structure-activity analysis of hydrazide monoamine oxidase inhibitors using molecular connectivity, J. Pharm. Sci. 69:497-502, 1980
25. Estrada E. Doctoral Thesis, Universidad Central de Las Villas, Cuba. 1995
26. Basak S.C.; Monsrud, L.J.; Rosen, M.E.; Frane, C.M. and Magnuson, V.R., A Comparative Study of Lipophilicity and Topological Indices in Biological Correlation, Acta Pharm. Jugosl. 36:81-95, 1986