Comparison of structurally different allosteric modulators of muscarinic receptors by self-organizing neural networks

Journal of Molecular Graphics

Volumn 14, Issue 4, 1996, Pages 185-193

  Holzgrabe, Ulrike ^a   Wagener, Markus ^b   Gasteiger, Johann ^b  

^a UNIVERSITY OF BONN   (Germany)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; BIOELECTRIC POTENTIALS; DRUG PRODUCTS; MOLECULAR STRUCTURE; NEUROMUSCULAR REHABILITATION; SURFACE PROPERTIES;

ALCURONIUM; ALLOSTERIC MODULATORS; GALLAMINE; HEXAMETHONIUM COMPOUND; MOLECULAR ELECTROSTATIC POTENTIAL; MUSCARINIC RECEPTORS; NEUROMUSCULAR BLOCKERS; SELF ORGANIZING NEURAL NETWORKS; TUBOCURARINE;

NEURAL NETWORKS;

1,6 HEXAMETHYLENEBIS[DIMETHYL(3 PHTHALIMIDOPROPYL)AMMONIUM BROMIDE]; ALCURONIUM; GALLAMINE; HEXAMETHONIUM; MUSCARINIC RECEPTOR; MUSCARINIC RECEPTOR BLOCKING AGENT; TUBOCURARINE CHLORIDE;

ARTICLE; CHEMICAL STRUCTURE; CONTROLLED STUDY; DRUG RECEPTOR BINDING; MOLECULAR MODEL; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE; STEREOCHEMISTRY; SURFACE PROPERTY;

ALCURONIUM; ALLOSTERIC REGULATION; CHOLINESTERASE INHIBITORS; GALLAMINE TRIETHIODIDE; MODELS, MOLECULAR; NEURAL NETWORKS (COMPUTER); PHTHALIMIDES; PROTEIN CONFORMATION; RECEPTORS, MUSCARINIC; SOFTWARE; SURFACE PROPERTIES; TUBOCURARINE;

EID: 0030207040     PISSN: 02637855     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0263-7855(96)00060-4     Document Type: Article

References (29)

1. 1 Tucek, S. and Proska, J. Allosteric modulation of muscarinic acetylcholine receptors. Trends in Pharmacological Science 1995, 16, 205-212
2. 2 Lee, N.H. and El-Fakahany, E.E. Allosteric antagonists of the muscarinic acetylcholine receptor. Biochem. Pharmacol. 1991, 42, 199-205
3. 3 Proska, J. and Tucek, S. Mechanism of steric and cooperative actions of alcuronium on cardiac muscarinic acetylcholine receptors. Mol. Pharmacol. 1994, 45, 709-717
4. 4 Stockton, J.M., Birdsall, N.J.M., Burgen, A.S.V., and Hulme, E.C. Modification of the binding properties of muscarinic receptors by gallamine. Mol. Pharmacol. 1983, 23, 551-557
5. 5 Ellis, J., Seidenberg, M., and Brann, M.R. Use of chimeric muscarinic receptors to investigate epitopes involved in allosteric interactions. Mol. Pharmacol. 1993, 44, 583-588
6. 6 Ellis, J., Huyler, J., and Brann, M.R. Allosteric regulation of cloned m1-m5 muscarinic receptor subtypes. Biochem. Pharmacol. 1991, 42, 1927-1932
7. 7 Waelbroeck, M., Robberecht, P., De-Neef, P., and Christophe, J. Effects of d-tubocurarine on rat muscarinic receptors. J. Receptor Res. 1988, 8, 787-808
8. 8 Bejeuhr, G., Holzgrabe, U., Mohr, K., Sürig, U., and von Petersenn, A. Molecular modeling and synthesis of potent stabilizers of antagonist binding to M-cholinoceptors. Pharm. Pharmacol. Lett. 1992, 2, 100-103
9. 2-receptors of derivatives of the alkane-bis-ammonium compound W84. Comparison with bispyridinium-type allosteric modulators. Eur. J. Med. Chem. 1994, 29, 947-953
10. 2-cholinoceptors on the length of the central alkyl chain. Eur. J. Pharm. Sci. 1994, 2, 138
11. 2-cholinoceptors Naunyn-Schmiedeberg's Arch. Pharmacol. 1994, 349, R76
12. 12 Kohonen, T. Self-organized formation of topologically correct feature maps. Biol. Cybern. 1982, 43, 59-69
13. 13 Kohonen, T. Self-Organisation and Associative Memory. Springer-Verlag, Berlin, 1989
14. 2-cholinoceptors. Pharmazie 1995, 50, 99-105
15. 15 Sadowski, J., and Gasteiger, J. From atoms and bonds to three-dimensional atomic coordinates: Automatic model builders. Chem. Rev. 1993, 93, 2567-2581
16. 16 Gasteiger, J., Rudolph, C., and Sadowski, J. Automatic generation of 3D-atomic coordinates for organic molecules. Tetrahedron Comput. Methods 1990, 3, 537-547
17. 17 Sadowski, J. and Gasteiger, J. Comparison of automatic three-dimensional model builders using 639 X-ray structures. J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008
18. 18 Gasteiger, J. and Marsili, M. Iterative partial equalization of orbital electronegativity - A rapid access to atomic charges. Tetrahedron 1980, 36, 3219-3228
19. Gasteiger, J. and Saller, H. Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des Mesomeriekonzeptes. Angew. Chem. 1985, 97, 699-701. In English, see Calculation of the charge distribution in conjugated systems by a quantification of the resonance concept. Angew. Chem. Int. Ed. Engl. 1985, 24, 687-689
20. Gasteiger, J. and Saller, H. Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des Mesomeriekonzeptes. Angew. Chem. 1985, 97, 699-701. In English, see Calculation of the charge distribution in conjugated systems by a quantification of the resonance concept. Angew. Chem. Int. Ed. Engl. 1985, 24, 687-689
21. 20 Zupan, J. and Gasteiger, J. Neural Networks for Chemists - An Introduction. VCH, Weinheim, Germany, 1993
22. 21 Gasteiger, J., Li, X., Rudolph, C., Sadowski, J., and Zupan, J. Representation of molecular electrostatic potentials by topological feature maps. J. Am. Chem. Soc. 1994, 116, 4608-4620
23. 22 Gasteiger, J. and Li, X. Abbildung elektrostatischer Potentiale muscarinischer und nicotinischer Agonisten mit küstlichen neuronalen Netzen. Angew. Chem. 1994, 106, 671-674. In English, see Mapping the electrostatic potential of muscarinic and nicotinic agonists with artificial neural networks. Angew. Chem. Int. Ed. Engl. 1994, 33, 643
24. 22 Gasteiger, J. and Li, X. Abbildung elektrostatischer Potentiale muscarinischer und nicotinischer Agonisten mit küstlichen neuronalen Netzen. Angew. Chem. 1994, 106, 671-674. In English, see Mapping the electrostatic potential of muscarinic and nicotinic agonists with artificial neural networks. Angew. Chem. Int. Ed. Engl. 1994, 33, 643
25. 23 Gasteiger, J., Li, X., and Uschold, A. The beauty of molecular surfaces as revealed by self-organizing neural networks. J. Mol. Graphics 1994, 12, 90-97
26. 24 Li, X., Gasteiger, J., and Zupan, J. On the topology distortion in self-organizing feature maps. Biol. Cybern. 1993, 70, 189-198
27. 25 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. 1986, 7, 565-577
28. 26 Botero Cid, M.H., Holzgrabe, U., Kostenis, E., Mohr, K., and Tränkle, C. Search for the pharmacophore of bispyridinium-type allosteric modulators of muscarinic receptors. J. Med. Chem. 1994, 37, 1439-1445
29. 27 Anzali, S., Barnikel, G., Knig, M., Sadowski, J., Wagener, M., Gasteiger, J., Polanski, J. The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of cortico steroid binding globulin activity of steroids. J. Comp.-Aided Mol. Design (in press)