Assessing similarity and diversity of combinatorial libraries by spatial autocorrelation functions and neural networks

Angewandte Chemie (International Edition in English)

Volumn 34, Issue 23, 1996, Pages 2674-2677

  Sadowski, Jens ^a   Wagener, Markus ^a   Gasteiger, Johann ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Autocorrelation; Compound libraries; Computer chemistry; Neural networks

Indexed keywords

EID: 33751136693     PISSN: 05700833     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (18)

1. M. A. Gallop, R. W. Barrett, W. J. Dower, S. P. A. Fodor, E. M. Gordon, J. Med. Chem. 1994, 37, 1233-1251; E. M. Gordon, R. W. Barrett, W. J. Dower, S. P. A. Fodor, M. A. Gallop, ibid. 1994, 37, 1385-1401.
2. M. A. Gallop, R. W. Barrett, W. J. Dower, S. P. A. Fodor, E. M. Gordon, J. Med. Chem. 1994, 37, 1233-1251; E. M. Gordon, R. W. Barrett, W. J. Dower, S. P. A. Fodor, M. A. Gallop, ibid. 1994, 37, 1385-1401.
3. M. Wagener, J. Sadowski, J. Gasteiger, J. Am. Chem. Soc. 1995, 117, 7769-7775.
4. a) T. Carell, E. A. Wintner, A. Bashir-Hashemi, J. Rebek, Jr., Angew. Chem. 1994, 106, 2159-2162; Angew. Chem. Int. Ed. Engl. 1994, 33, 2059;
5. a) T. Carell, E. A. Wintner, A. Bashir-Hashemi, J. Rebek, Jr., Angew. Chem. 1994, 106, 2159-2162; Angew. Chem. Int. Ed. Engl. 1994, 33, 2059;
6. b) T. Carell, E. A. Wintner, J. Rebek, Jr., ibid. 1994, 106, 2162-2165 bzw. 1994, 33, 2062; T. Carell, E. A. Wintner, A. J. Sutherland, J. Rebek, Jr., Y. M. Dunayevskiy, P. Vouros, Chem. Biol. 1995, 2, 171-183.
7. b) T. Carell, E. A. Wintner, J. Rebek, Jr., ibid. 1994, 106, 2162-2165 bzw. 1994, 33, 2062; T. Carell, E. A. Wintner, A. J. Sutherland, J. Rebek, Jr., Y. M. Dunayevskiy, P. Vouros, Chem. Biol. 1995, 2, 171-183.
8. b) T. Carell, E. A. Wintner, J. Rebek, Jr., ibid. 1994, 106, 2162-2165 bzw. 1994, 33, 2062; T. Carell, E. A. Wintner, A. J. Sutherland, J. Rebek, Jr., Y. M. Dunayevskiy, P. Vouros, Chem. Biol. 1995, 2, 171-183.
9. Three-letter abbreviations of the 19 amino acids used as building blocks: Gly, Ala, Val, Leu, Ile, Pro, Arg, Lys, His, Ser, Thr, Met, Phe, Tyr, Trp, Glu, Asp, Asn, Cys.
10. J. Gasteiger, C. Rudolph, J. Sadowski, Tetrahedron Comput. Methodol. 1990, 3, 537-547; J. Sadowski, J. Gasteiger, Chem. Rev. 1993, 93, 2567-2581; J. Sadowski, J. Gasteiger, G. Klebe, J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008.
11. J. Gasteiger, C. Rudolph, J. Sadowski, Tetrahedron Comput. Methodol. 1990, 3, 537-547; J. Sadowski, J. Gasteiger, Chem. Rev. 1993, 93, 2567-2581; J. Sadowski, J. Gasteiger, G. Klebe, J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008.
12. J. Gasteiger, C. Rudolph, J. Sadowski, Tetrahedron Comput. Methodol. 1990, 3, 537-547; J. Sadowski, J. Gasteiger, Chem. Rev. 1993, 93, 2567-2581; J. Sadowski, J. Gasteiger, G. Klebe, J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008.
13. J. Gasteiger, M. Marsili, Tetrahedron 1980, 36, 3219-3228; J. Gasteiger, H. Saller, Angew. Chem. 1985, 97, 699-701 ; Angew. Chem. Int. Ed. Engl. 1985, 24, 687-689.
14. J. Gasteiger, M. Marsili, Tetrahedron 1980, 36, 3219-3228; J. Gasteiger, H. Saller, Angew. Chem. 1985, 97, 699-701 ; Angew. Chem. Int. Ed. Engl. 1985, 24, 687-689.
15. J. Gasteiger, M. Marsili, Tetrahedron 1980, 36, 3219-3228; J. Gasteiger, H. Saller, Angew. Chem. 1985, 97, 699-701 ; Angew. Chem. Int. Ed. Engl. 1985, 24, 687-689.
16. T. Kohonen, Self-Organization and Associative Memory, 3rd ed., Springer, Berlin, 1989.
17. J. Zupan, J. Gasteiger, Neural Networks for Chemists - An Introduction, VCH, Weinheim, 1993.
18. The six groups generated from the 18 amino acids: 1) Gly, Ala, Val, 2) Leu, Ile, Pro, 3) Arg, Lys, His, 4) Ser, Thr, Met, 5) Phe, Tyr, Trp, 6) Glu, Asp, Asn.