Drug metabolism in silico-the knowledge-based expert system approach. Historical perspectives and current strategies

Drug Discovery Today: Technologies

Volumn 10, Issue 1, 2013, Pages

  Long, Anthony ^a  

^a LHASA LIMITED   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACENOCOUMAROL; DRUG METABOLITE; MK 445526; TRAMADOL; UNCLASSIFIED DRUG;

ALGORITHM; BINDING AFFINITY; BIOTRANSFORMATION; COMPUTER MODEL; COMPUTER PROGRAM; DRUG CLEARANCE; DRUG METABOLISM; EXPERT SYSTEM; HYDROXYLATION; IN VIVO STUDY; NONHUMAN; PHARMACODYNAMICS; PREDICTION; QUANTITATIVE ANALYSIS; REVIEW; SENSITIVITY ANALYSIS; XENOBIOTIC METABOLISM;

ANIMALS; COMPUTER SIMULATION; EXPERT SYSTEMS; HUMANS; KNOWLEDGE BASES; PHARMACEUTICAL PREPARATIONS;

EID: 84875715239     PISSN: None     EISSN: 17406749     Source Type: Journal    
DOI: 10.1016/j.ddtec.2012.10.006     Document Type: Review

References (24)

1. J. Kirchmair Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms J. Chem. Inf. Model. 52 2012 517 648
2. P. Judson Knowledge-based Expert Systems in Chemistry: Not Counting on Computers 2009 RSC Publishing
3. W.T. Wipke Computer-assisted prediction of metabolism L. Goldberg, Structure-Activity Correlation as a Predictive Tool in Toxicology: Fundamentals, Methods and Applications 1983 Hemisphere 151 169
4. W.T. Wipke Simulation and evaluation of chemical synthesis-SECS: an application of artificial intelligence techniques Artif. Intell. 11 1978 173 193
5. E.J. Corey Computer-assisted synthetic analysis. Facile man-machine communication of chemical structure by interactive computer graphics J. Am. Chem. Soc. 94 1972 421 430
6. F. Darvas MetabolExpert, an expert system for predicting metabolism of substances K.L.E. Kaiser, QSAR in Environmental Toxicology 1987 Riedel 71 81
7. G. Klopman META I. A program for the evaluation of metabolic transformation of chemicals J. Chem. Inf. Comput. Sci. 34 1994 1320 1325
8. C.A. Marchant In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic Toxicol. Mech. Methods 18 2008 177 187
9. A. Long Expert systems: the use of expert systems in drug design-toxicity and metabolism D.J. Livingstone, A. Davis, Drug Design Strategies: Quantitative Approaches 2012 RSC Publishing 279 344
10. B. Testa Predicting drug metabolism: concepts and challenges Pure Appl. Chem. 76 2004 907 914
11. B. Testa Predicting drug metabolism-an evaluation of the expert system METEOR Chem. Biodiver. 2 2005 855 872
12. H. T'jollyn Evaluation of three state-of-the-art metabolite prediction software packages (Meteor, MetaSite, and StarDrop) through independent and synergistic use Drug Metab. Dispos. 39 2012 2066 2075
13. B. Testa, and G. Cruciani Structure-metabolism relations and the challenge of predicting biotransformation B. Testa, H. van der Waterbeemd, G. Folkers, R. Guy, Pharmacokinetic Optimization in Drug Research: Biological, Physicochemical and Computational Strategies 2001 Verlag Helvetica Chimica Acta and Wiley-VCH 65 84
14. P.N. Judson, and J.D. Vessey A comprehensive approach to argumentation J. Chem. Inf. Comput. Sci. 43 2003 1356 1363
15. P.N. Judson Using argumentation for absolute reasoning about the potential toxicity of chemicals J. Chem. Inf. Comput. Sci. 43 2003 1364 1370
16. W.G. Button Using absolute and relative reasoning in the prediction of the potential metabolism of xenobiotics J. Chem. Inf. Comput. Sci. 43 2003 1371 1377
17. L.G. Valerio Jr., and A. Long In silico prediction of human-specific metabolites from hepatotoxic drugs Curr. Drug Discov. Technol. 7 2010 170 187
18. P. Rydberg SMARTCyp: a 2D method for prediction of cytochrome p450-mediated drug metabolism Med. Chem. Lett. 1 2010 96 100
19. P. Rydberg The SMARTCyp cytochrome P450 metabolism prediction server Bioinformatics 26 2010 2988 2989
20. P. Rydberg, and L. Olsen Ligand-based site of metabolism prediction for cytochrome P450 2D6 ACS Med. Chem. Lett. 3 2012 69 73
21. P. Rydberg, and L. Olsen Predicting drug metabolism by cytochrome P450 2C9: comparison with the 2D6 and 3A4 isoforms ChemMedChem 7 2012 1202 1209
22. A.D. McCormick In vitro metabolism of a tricyclic alkaloid (M445526) in human liver microsomes and hepatocytes Xenobiotica 37 2007 972 985
23. W.N. Wu Metabolism of two analgesic agents, tramadol-N-oxide and tramadol, in specific pathogen-free and axenic mice Xenobiotica 36 2006 551 565
24. J.J.R. Hermans Comparison of the rat liver microsomal metabolism of the enantiomers of warfarin and 4′-nitrowarfarin (acenocoumarol) Xenobiotica 21 1991 295 307