META: An expert system for the prediction of metabolic transformations

Predictive Toxicology

Volumn , Issue , 2005, Pages 415-422

  Klopman, Gilles ^a,b   Sedykh, Aleksandr ^b  

^a MULTICASE Inc   (United States)

^b CASE WESTERN RESERVE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84863704786     PISSN: None     EISSN: None     Source Type: Book    
DOI: None     Document Type: Chapter

References (12)

1. Talafous J, Sayre LM, Mieyal JJ, Klopman G. META. 2. A dictionary model of mammalian xenobiotic metabolism. J Chem Inf Comput Sci 1994; 34:1326-1333.
2. Klopman G, Saiakhov R, Tu M, Pusca F, Rorije E. Computerassisted evaluation of anaerobic biodegradation products. Pure Appl Chem 1998; 70:1385-1394.
3. Klopman G, Tu M. Structure-biodegradability study and computer-automated prediction of aerobic biodegradation of chemicals. Environ Toxicol Chem 1997; 16:1829-1835.
4. Klopman G, Zhang Z, Balthasar DM, Rosenkranz HS. Computer- automated predictions of aerobic biodegradation of chemicals. Environ Toxicol Chem 1995; 14:395-403.
5. Sedykh A, Saiakhov R, Klopman G. META V. A model of photodegradation for the prediction of photoproducts of chemicals under natural-like conditions. Chemosphere 2001; 45:971-981.
6. Klopman G, Tu M, Talafous J. META. 3. A genetic algorithm for metabolic transform priorities optimization. J Chem Inf Comput Sci 1997; 37:329-334.
7. Klopman G, Dimayuga M, Talafous J. META. 1. A program for the evaluation of metabolic transformation of chemicals. J Chem Inf Comput Sci 1994; 34:1320-1325.
8. Klopman G, Wang S. A computer Automated Structure Evaluation (CASE) approach to calculation of partition coefficient. J Comput Chem 1991; 12:1025-1032.
9. Klopman G. The META-CASETOX system for the prediction of the toxic hazard of chemicals deposited in the environment. NATO ASI Ser, Ser 2 1996; 23:27-40.
10. Weininger D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci 1988; 28:31-36.
11. Yao Jh. Computer treatment of chemical structures. (II). Internal storage data structures and file formats of chemical structure representation in computers. Jisuanji Yu Yingyong Huaxue 1998; 15:65-69.
12. Wehrens R, Buydens LMC. Evolutionary optimization: a tutorial. Trends Anal Chem 1998; 17:193-203.