A novel comparative molecule/pseudo receptor interaction analysis

Handbook of Environmental Chemistry, Volume 5: Water Pollution

Volumn 51, Issue 15, 2006, Pages 1824-1829

  Zhou, Peng ^a,b   Tong, Jianbo ^c   Tian, Feifei ^a   Li, Zhiliang ^a,b  

^a CHONGQING UNIVERSITY   (China)

^b BEIJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

^c SHANXI UNIVERSITY   (China)

Author keywords

Comparative molecule pseudo receptor interaction analysis; Genetic algorithm; Quantitative structure activity relationship; Steroid

Indexed keywords

EID: 33947313146     PISSN: 14336863     EISSN: 18619541     Source Type: Book Series    
DOI: 10.1007/s11434-006-2038-8     Document Type: Article

References (24)

1. Hansch C, Fujita T. p-σ-π analysis: A method for the correlation of biological activity and chemical structure. J Am Chem Soc, 1964, 86(8): 1616-1626
2. Free S M, Wilson J B. A mathematical contribution to structure-activity studies. J Med Chem, 1964, 7(4): 395-399
3. Cramer 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
4. Klebe G, Abraham U, Mietzner T. Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J Med Chem, 1994, 37: 4130-4146
5. Silverman B D, Platt D E. Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. J Med Chem, 1996, 39: 2129-2140
6. Polanski J, Walczak B. The comparative molecular surface analysis (CoMSA): A novel tool for molecular design. Comput & Chem, 2000, 24: 615-625
7. Hahn M. Receptor surface models. 1. Definition and construction. J Med Chem, 1995, 38(12): 2080-2090
8. Bondi A. van der Waals volumes and radii. J Phys Chem, 1964, 68(3): 441-451
9. Pei J, Wang Q, Zhou J, et al. Estimating protein-ligand binding free energy: Atomic solvation parameters for partition coefficient and solvation free energy calculation. Proteins, 2004, 57: 651-664
10. Levitt M. Protein folding by restrained energy minimization and molecular dynamics. J Mol Biol, 1983, 170: 723-764
11. Kellogg G E, Semus S F, Abraham D J. HINT - a new method of empirical hydrophobic field calculation for CoMFA. J Comput-Aided Mol Des, 1991, 5: 545-552
12. Dunn J F, Nisula B C, Rodbard D. Transport of steroid hormones: Binding of 21 endogeneous steroids to both testosterone-binding globulin and corticosteroid-binding globulin in human plasma. J Clin Endocrin Metab, 1981, 53: 58-68
13. Mickelson K E, Forsthoefel J, Westphal U. Steroid-protein interactions. Human corticosteroid binding globulin: some physicochemical properties and binding specificity. Biochemistry, 1981, 20: 6211-6218
14. Tominaga Y, Fujiwara I. Prediction-weighted partial least-squares regression method (PWPLS). 2. Application to CoMFA. J Chem Inf Comput Sci, 1997, 37: 1152-1157
15. Tuppurainen K, Viisas M, Laatikainen R, et al. Evaluation of a novel electronic eigenvalue (EEVA) molecular descriptor for QSAR/QSPR studies: Validation using a benchmark steroid data set. J Chem Inf Comput Sci, 2002, 42: 607-613
16. Palyulin V A, Radchenko E V, Zefirov N S. Molecular field topology analysis method in QSAR studies of organic compounds. J Chem Inf Comput Sci, 2000, 40: 659-667
17. Bravi G, Gancia E, Mascagni P, et al MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids. J Comput-Aided Mol Des, 1997, 11: 79-92
18. Liu S S, Yin C S, Wang L S. Combined MEDV-GA-MLR method for QSAR of three panels of steroids, dipeptides, and COX-2 inhibitors. J Chem Inf Comput Sci, 2002, 42: 749-756
19. Good A C, Peterson S J, Richards W G QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods. J Med Chem, 1993, 36: 2929-2937
20. Robert D, Amat L, Carbó-Dorca R. Three-dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures: Prediction of the corticosteroid-binding globulin binding affinity for a steroid family. J Chem Inf Comput Sci, 1999, 39: 333-344
21. Oprea T I, Ciubotariu D, Sulea T I, et al. Comparison of the minimal steric difference (MTD) and comparative molecular field analysis (CoMFA) methods for analysis of binding of steroids to carrier proteins. Quant Struct-Act Relat, 1993, 12: 21-26
22. Hahn M, Rogers D. Receptor surface models. 2. Application to quantitative structure-activity relationship studies. J Med Chem, 1995, 38(12): 2091-2102
23. Chen H, Zhou J, Xie G. PARM: A genetic evolved algorithm to predict bioactivity. J Chem Inf Comput Sci, 1998, 38: 243-250
24. Defaye G, Basset M, Monnier N, et al. Electron spin resonance study of human transcortin: Thiol groups and binding site topography. Biochim Biophys Acta, 1980, 623(2): 280-294