The receptor-like neural network for modeling corticosteroid and testosterone binding globulins

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 3, 1997, Pages 553-561

  Polański, Jarosław ^a  

^a UNIVERSITY OF SILESIA   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ANDROGEN RECEPTOR; STEROID RECEPTOR; TESTOSTERONE; TESTOSTERONE RECEPTOR; TRANSCORTIN;

ARTICLE; ARTIFICIAL NEURAL NETWORK; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; STRUCTURE ACTIVITY RELATION;

BINDING SITES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; NEURAL NETWORKS (COMPUTER); RECEPTORS, ANDROGEN; RECEPTORS, STEROID; STRUCTURE-ACTIVITY RELATIONSHIP; TESTOSTERONE; TRANSCORTIN;

EID: 0031138166     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci960105e     Document Type: Article

References (23)

1. Molecular Similarities I, Topics in Current Chemistry; Sen, K., Ed.; Springer: Berlin, 1995; Vol. 173.
2. Molecular Similarities II, Topics in Current Chemistry; Sen, K., Ed.; Springer: Berlin, 1995; Vol. 174.
3. Kier, L. B. Indexes of Molecular Shape from Chemical Graphs. Med Res. Rev. 1987, 7, 417-440.
4. Hopfinger, A. J. A QSAR Investigation of Dihydrofolate Reductase Inhibition by Baker Triazines Based upon Molecular Shape Analysis. J. Am. Chem. Soc. 1980, 102, 7196-7206.
5. Hopfinger, A. J. Theory and Application of Molecular Potential Energy Fields in Molecular Shape Analysis: A Quantitative Structure - Activity Relationship Study of 2,4-diamino-5-benzylpyrimidines as Dihydrofolate Reductase Inhibitors. J. Med. Chem. 1983, 26, 990-996.
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. Kohonen, T. Self-Organization and Associative Memory; Springer: Berlin, 1988.
8. Zupan, J.; Gasteiger, J. Neural Networks for Chemists - An Introduction; VCH: 1993; pp 285-291.
9. Gasteiger, J.; Li, X.; Rudolph, Ch.; Sadowski, J.; Zupan, J. Representation of Molecular Electrostatic Potential by Topological Feature Maps. J. Am. Chem. Soc. 1994, 116, 4608-4620, and references cited.
10. Gasteiger, J.; Li, X. Representation of the electrostatic potentials of muscarinic and nicotinic agonists with artificial neural networks. Angew. Chem. 1994, 106, 671-674.
11. Polański, J.; Gasteiger, J. The Comparison of Molecular Surfaces by an Assembly of Self-Organizing Neural Network. Computers in Chemistry '94, Technical University of Wroclaw, Wroclaw, National Institute of Standards and Technology: Gaithersburg, MD, 1994; p 88.
12. Barlow, T. W. Self-organizing Maps and Molecular Similarity. J. Mol. Graphics 1995, 13, 24-27.
13. Polanski, J. Neural Nets for the Simulation of the Molecular Recognition within MS-Windows Environment. J. Chem. Inf. Comput. Sci. 1996, 36, 694-705.
14. Simon, Z.; Szabadai, Z. Specific Interactions. Intermolecular Forces, Steric Requirements, and Molecular Size. Angew. Chem. 1974, 86, 802-811.
15. Motoc, I. Molecular Shape Descriptors. In Steric Effects in Drug Design; Charton, M., Motoc, I., Eds.; Spriger Verlag: Berlin, 1983; pp 93-105.
16. 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.
17. Good, A. C.; Peterson, S. J.; Richards, W. G. QSAR from Similarity Matrices. Technique Validation and Application in the Comparison of Different Similarity Evaluation methods. J. Med. Chem. 1993, 36, 2929-2937.
18. Wagener, M.; Sadowski, J.; Gasteiger, J.; Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic AH Receptor Activity by Neural Networks. J. Am. Chem. Soc. 1995, 117, 7769-7775.
19. Good, A. C.; So, S. S; Richards, W. G. Structure - Activity Relationships from Molecular Similarity Matrices. J. Med. Chem. 1993, 36, 433-438.
20. Sadowski, J.; Gasteiger, J. From Atoms and Bonds to Three-Dimensional Atomic Coordinates: Atomic Model Builders. Chem. Rev. 1993, 95, 2567-2581.
21. Demuth, H.; Beale, M. Neural Network Toolbox. For Use with MATLAB; The MathWorks, Inc.: Natick, MA, 1994; pp 8.1-8.22.
22. Melssen, W. J.; Smits, J. R. M.; Buydens, L. M. C.: Kateman, G. Using Artificial Neural Networks for Solving Chemical Problems. Part II. Kohonen Self-Organizing Feature Maps and Hopfield Networks. Chemom. Intell. Lab. Syst. 1994, 23, 267-291.
23. Koehler, K. F.; Rao, S. N.; Snyder, J. P.; Modeling Drug-Receptor Interactions. In Guidebook on Molecular Modeling in Drug Design; Cohen, N. C., Ed.; Academic Press: San Diego, 1966; p 235.