Effective descriptions of molecular structures and the quantitative structure - Activity relationship studies

Journal of Chemical Information and Computer Sciences

Volumn 42, Issue 3, 2002, Pages 602-606

  Xu, Lu ^a   Yang, Jia An ^a   Wu, Ya Ping ^a  

^a CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

STEREO EFFECTS;

BENZENE; COBALT COMPOUNDS; MATHEMATICAL MODELS; MOLECULAR WEIGHT; TOPOLOGY;

MOLECULAR STRUCTURE;

EID: 0036589111     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci010092r     Document Type: Article

References (15)

1. Hansch, C.; Muir, R.M.; Fujita, T.; Maloncy, P.P.; Geiger, F.; Streich, M. The correlation of biological activity of plant growth regulators and chlormycetin derivatives with Hammet constants and partition coefficients. J. Am. Chem. Soc. 1963, 85, 2817-2824.
2. Fujita, T.; Iwasa, J.; Hansch, C. A new substituent constant, π, derived from partition coefficients. J. Am. Chem. Soc. 1964, 86, 5175-5180.
3. Ramsden, C.A. Quantitative Drug Design, Vol. 4. In Comprehensive Medicinal Chemistry; Hansch, C., Ed.; Pergamon Press: New York, 1990.
4. Taft, R.W. In Steric Effects in Organic Chemistry, 2nd ed.; McGraw-Hill: New York, 1956; pp 556-675.
5. Verloop, A.; Hoogenstraaten, W.; Tipker, J. Drug Design 1976, 7, 165-207.
6. Cramer, III, R.D.; Patterson, D.E.; Bunce, J.D. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 1988, 110, 5959-5967.
7. RTES (Register of Toxic Effects of Chemical Substances).
8. Yao, Y.Y.; Xu, L.; Yang, Y.Q.; Yuan, X.S. Studies on structure-activity relationships of organic compounds: three new topological indices and their applications. J. Chem. Inf. Comput. Sci. 1993, 33, 590-594.
9. Xu, L.; Yao, Y.Y.; Wang, H.M. New topological index and prediction of phase transfer energy for protonated amines and tetra alkylamines ions. J. Chem. Inf. Comput. Sci. 1995, 35, 45-49.
10. Li, H.; Xu, L.; Yang, Y.Q.; Su, Q. Quantitative structure-property relationships for colour reagents and their reactions with ytterbium using regression analysis and computational neural networks. Anal. Chem. Acta 1996, 321, 97-103.
11. Stouch, T.R.; Jurs, P.C. A simple method for representation, and comparison of the volumes and shapes of chemical compounds. J. Chem. Inf. Comput. Sci. 1986, 26, 4-12.
12. Furnival, G.M.; Wilson, Jr., R.W. Regression by leaps and bounds. Technometrics 1974, 16, 499-504.
13. Xu, L.; Ball, J.W.; Dixon, S.L.; Jurs, P.C. Quantitative structure-activity relationships for toxicity of phenols using regression analysis and computational neural networks. Environ. Sci. Chem. 1994, 13, 841-851.
14. Anonymous. SYBYL molecular Modeling Software Version 5.4, Theory Manual; Tripos Associates, Inc.: St. Louis, MO, 1991; p 2070.
15. Gasteiger, J.; Marsili, M. Interactive qualization of orbital electronegative - a rapid access to atomic charges. Tetrahedron 1980, 36, 3219.