Structural Features of Toxic Chemicals for Specific Toxicity

Journal of Chemical Information and Computer Sciences

Volumn 39, Issue 6, 1999, Pages 1173-1189

  Wang, Jiansuo ^a   Lai, Luhua ^a   Tang, Youqi ^a  

^a Peking University   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMICAL STRUCTURE; DATA BASE; STRUCTURE ACTIVITY RELATION; TOXICITY TESTING;

DATABASE MANAGEMENT SYSTEMS; MOLECULAR STRUCTURE; STRUCTURE-ACTIVITY RELATIONSHIP; TOXICITY TESTS;

EID: 0033218386     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci990039r     Document Type: Article

References (15)

1. Goldberg, L. Structure-activity correlation as a predliclive tool in toxicology; Hemisphere: Washington, D.C., 1983.
2. Sanderson, D. M.; Earnshaw, C. G. Computer prediction of possible toxic action from chemical structure: The system DEREK. Hum. Exp. Toxicol. 1991, 10, 261-273.
3. Woo, Y.; Lai, D. Y.; Argus, M. F.; Arcos, J. C. Development of structure-activity relationship rules for predicting carcinogenic potential of chemicals. Toxicol. Lett. 1995, 79, 219-228.
4. TOPKAT 5.0, Oxford molecular group. Nature 1998, 391, 719 (http:// www.oxmol.com/prods/topkat/).
5. Lewis, D. F. V. Computer-assisted methods in the evaluation of chemical toxicity. In Reviews in Computational Chemistry; VCH New York, 1992; Vol. III, pp 172-221.
6. Gombar, V. K.; Enslein, K.; Reid, D. A. Computer-assisted toxicity assessment: Criteria for acceptance. Network Sci. 1996 (hlttp://www. awod.com/netsci/Issues/Feb96/feature2.html).
7. Klopman, G. Artificial intelligence approach to structure - activity studies: Computer automated structure evaluation of biological activity of organic molecules. J. Am. Chem. Soc. 1984, 106, 7315-7320.
8. Klopman, G. MultiCASE: 1. A hierarchical computer automated structure evaluation program. Quant. Struct.-Act. Relat. 1992, 11, 176-184.
9. RTECS C2(96-4); National Institute for Occupational Safety and Health (NIOSH), U.S. Department of Health and Human Services: Washington, D.C., 1996 (http://www.ccohs.ca/).
10. Smith, E. G.; Baker, P. A. The Wisswesser Line-Formula Chemical Notation (WLV), 3rd ed.; Chemical Information Management Inc.: Cherry Hill, NJ, 1975.
11. Bemis, G. W.; Murcko, M. A. The properties of known drugs: 1.Molecular frameworks. J. Med. Chem. 1996, 39, 2887-2893.
12. Medicine Encyclopaedia of China: 8, Toxicology (in Chinese). Shanghai Publishing House of Technology and Science: Shanghai, 1982; pp 38-39.
13. Howe, W. J.; Milne, M. M.; Pennell, A. F. Retrieval of Medicinal Chemical Information; ACS Symposium Series 84; American Chemical Society: Washington, D.C., 1978.
14. Horvath, A. L. Relations between structure and properties. In Molecular Design: Chemical structure generation from the properties of pure organic compounds; Elsevier Science: New York, 1992; Chapter 3, p 575.
15. Craig, P. N. Structure/property correlations. In Chemical Information System; Ash, J. E., Hyde, E., Ellis Horwood: Chichester, U.K., 1975; Chapter 16, p 259.