CISOC-PSCT: A predictive system for carcinogenic toxicity

SAR and QSAR in Environmental Research

Volumn 15, Issue 3, 2004, Pages 217-235

  Liao, Q ^a   Yao, J H ^a   Li, F ^a   Yuan, S G ^a   Doucet, J P ^b   Panaye, A ^b   Fan, B T ^b  

^a SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY   (China)

^b UNIVERSITÉ PARIS DIDEROT   (France)

Author keywords

Carcinogenic impossibility (CIP); Carcinogenic possibility (CP); Carcinogenic toxicity index; CISOC PSCT; Structural descriptor

Indexed keywords

MEDICINE;

CARCINOGENIC COMPOUNDS; CARCINOGENIC IMPOSSIBILITY; CARCINOGENIC POSSIBILITY; CARCINOGENIC TOXICITY INDEX; CARCINOGENICS; CISOC-PSCT; STRUCTURAL DESCRIPTORS; TOXICITY INDEX;

TOXICITY;

EID: 2442538317     PISSN: 1062936X     EISSN: None     Source Type: Journal    
DOI: 10.1080/10629360410001697780     Document Type: Article

References (18)

1. Dearden, J.C., Barratt, M.D., Benigni, R.B., Douglas, W., Combes, R.D., Cronin, M.T.D., Judson, Philip N., Payne, M.P., Richard, A.M., Tichy, M., Worth, A.P. and Yourick, J.J. (1997) "The development and validation of expert systems for predicting toxicity. The report and recommendations of an ECVAM/ECB", Workshop (ECVAM Workshop 24) 1-2, ATLA 25, 223-252.
2. Greene, N. (2002) "Computer systems for the prediction of toxicity: an update", Adv. Drug Deliv. Rev. 54, 417-431.
3. Schultz, T., Cronin, M.T.D. and Netzeva, T.I. (2003) "The present status of QSAR in toxicology", J. Mol. Struct. (Theochem.) 622, 23-38.
4. Klopman, G. (1992) "MULTICASE 1. A hierarchical computer automated structure evaluation program", Quant. Struct. Act. Relat. 11, 176-184.
5. Klopman, G. (1998) "MULTICASE 2. Baseline activity identification algorithm (BAIA)", J. Chem. Inf. Comput. Sci. 38, 78-81.
6. Ridings, J.E., Barratt, M.D., Cary, R., Earnshaw, G.G., Eggington, E., Ellis, M.K., Judson, P.N., Langowski, J.J., Marchant, C.A., Payne, M.P., Watson, W.P. and Yih, T.D. (1996) "Computer prediction of possible toxic action from chemical structure; an update on the DEREK system", Toxicology 106, 267-279.
7. Lewis, D.F.V., Ioannides, C. and Parke, D.V. (1996) "COMPACT and molecular structure in toxicity assessment: a prospective evaluation of 30 chemicals currently being tested for rodent carcinogenicity by the NCI/NTP", Environ. Health Perspect. 104(Suppl. 5), 1011-1016.
8. Smithing, M.P. and Darvas, F. (1992) "Hazardexpert: an expert system for predicting chemical toxicity", In: Finlay, J.W., Robinson, S.F. and Armstrong, D.J., eds, Food Safety Assessment (American Chemical Society, Washington), pp 191-200.
9. Woo, Y-T., Lai, D., Argus, M. and Arcos, J. (1995) "Development of structure-activity relationship rules for predicting carcinogenic potential of chemicals", Toxicol. Lett. 79, 219-228.
10. Greene, N., Judson, P.N., Langowski, J.J. and Marchant, C.A. (1998) "Knowledge-based expert systems for toxicity prediction: DEREK, StAR and METEOR", SAR QSAR Environ. Res. 10, 299-314.
11. Gombar, V.K., Enslein, K. and Reid, D.A. "Computer-assisted toxicity: criteria for acceptance", http://www. netsci.org/science/special/ feature05.html
12. Klopman, G., Tu, M. and Fan, B.T. (1999) "Meta4. Prediction of the metabolism of polycyclic aromatic hydrocarbons", Theor. Chem. Acc. 102, 33-38.
13. Cramer, R.D., III, Redl, G. and Berkoff, C.E. (2003) "Substructure analysis. A novel approach to the problem of drug design", J. Med. Chem. 17, 533-535.
14. Engkvist, O., Wrede, P. and Rester, U. (2003) "Prediction of CNS activity of compound libraries using substructure analysis", J. Chem. Inf. Comput. Sci. 43, 155-160.
15. Hall, L.H. and Kier, L.B. (1999) "Molecular connectivity Chi indices for database analysis and structure-property modelling", In: Devillers, J. and Balaban, A.T., eds, Topological Indices and Related Descriptors in QSAR and QSPR (Gordon and Breach Science Publishers, London, UK), pp 307-360.
16. Cann, A.J. (2003) Maths from Scratch for Biologists (John Wiley & Sons Ltd., West Sussex, England), pp 135-146.
17. Medicinal College of Jiangsu, Ed. (1986) Dictionary of TCM (in Chinese, Science and Technology Publisher of Shanghai) It can be used to treat with diseases caused by internal hotness. It is not toxic, pp 706-709.
18. Medicinal College of Jiangsu, Ed. (1986) Dictionary of TCM (in Chinese, Science and Technology Publisher of Shanghai) It can be used to treat with a muscular, joint or neural ache, tracheitis, hypertension, emmeniopathy etc. It is not toxic, pp 876-879.