Structure-activity relationships derived by machine learning: The use of atoms and their bond connectivities to predict mutagenicity by inductive logic programming

Proceedings of the National Academy of Sciences of the United States of America

Volumn 93, Issue 1, 1996, Pages 438-442

  King, Ross D ^a   Muggleton, Stephen H ^b   Srinivasan, Ashwin ^b   Sternberg, Michael J E ^a  

^a IMPERIAL CANCER RESEARCH FUND   (United Kingdom)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; ARTICLE; MOLECULAR MODEL; MUTAGENICITY; NERVE CELL NETWORK; NONHUMAN; PRIORITY JOURNAL; SALMONELLA TYPHIMURIUM; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; DRUG DESIGN; MUTAGENS; NITROSO COMPOUNDS; STRUCTURE-ACTIVITY RELATIONSHIP;

SALMONELLA TYPHIMURIUM; TYPHIMURIUM;

EID: 0030044168     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.93.1.438     Document Type: Article

References (26)

1. Martin, Y. C. (1978) Quantitative Drug Design: A Critical Introduction (Dekker, New York).
2. Ramsden, C. (1990) Comprehensive Medicinal Chemistry 4 (Pergamon, Oxford).
3. Muggleton, S. H. (1995) New Gener. Comput. 13, 245-286.
4. Hansch, C., Maloney, P. P., Fujita, T. & Muir, R. M. (1962) Nature (London) 194, 178-180.
5. Frank, I. E. & Friedman, J. H. (1993) Technometrics 35, 109-135.
6. Hirst, J. D., King, R. D. & Sternberg, M. J. E. (1994) J. Comput. Aided Mol. Des. 8, 405-420.
7. Hirst, J. D., King, R. D. & Sternberg, M. J. E. (1994) J. Comput. Aided Mol. Des. 8, 421-432.
8. King, R. D., Hirst, J. D. & Sternberg, M. J. E. (1994) Appl. Artif. Intell. 9, 213-234.
9. Debnath, A. K., Lopez de Compadre, R. L., Debnath, G., Shusterman, A. J. & Hansch, C. (1991) J. Med. Chem. 34, 786-797.
10. Trinajstic, N. (1983) Chemical Graph Theory (CRC, Boca Raton, FL).
11. Klopman, G. (1984) J. Am. Chem. Soc. 106, 7315-7321.
12. Ormerod, A., Willet, P. & Bawden, D. (1989) Quant. Struct. Act. Relat. 8, 115-129.
13. Hopfinger, A. J. (1980) J. Am. Chem. Soc. 102, 7196-7206.
14. Cramer, R. D., Patterson, D. E. & Bunce, J. D. (1988) J. Am. Chem. Soc. 110, 5959-5967.
15. Muggleton, S. (1991) New Gener. Comput. 8, 295-318.
16. Lavrac, N. & Dzeroski, S. (1994) Inductive Logic Programming Techniques and Applications (Horwood, London).
17. DeLong, H. (1970) A Profile of Mathematical Logic (Addison-Wesley, Reading, MA).
18. Villemin, D., Cherqaoui, D. & Cense, J. M. (1993) J. Chim. Phys. 90, 1505-1519.
19. Wallace, C. S. & Freeman, P. R. (1987) J. R. Stat. Soc. B 49, 195-209.
20. Breiman, L., Friedman, J. H., Olshen, R. & Stone, C. J. (1984) Classification and Regression Trees (Wadsworth and Brooks, Monterey, CA).
21. King, R. D., Feng, C. & Sutherland, A. (1995) Appl. Artif. Intell. 9, 289-334.
22. Michie, D., Spiegelhalter, D. J. & Taylor, C. C. (1994) Machine Learning and Statistical Classification (Horwood, London).
23. McNemar, Q. (1947) Psychometrica 12, 153.
24. Vance, W. A., Okamoto, H. S. & Wang, Y. Y. (1988) in Carcinogenic and Mutagenic Responses to Aromatic Amines and Nitroarenes, eds. King, C. M., Romano, L. J. & Schetzle, D. (Elsevier, New York), p. 291.
25. King, R. D., Muggleton, S., Lewis, R. A. & Sternberg, M. J. E. (1992) Proc. Natl. Acad. Sci. USA 89, 11322-11326.
26. Weiss, S. M. & Kulikowski, C. A. (1991) Computer Systems That Learn (Kaufmann, San Mateo, CA).