Identification of structure-activity relationships for adverse effects of pharmaceuticals in humans: Part C: Use of QSAR and an expert system for the estimation of the mechanism of action of drug-induced hepatobiliary and urinary tract toxicities

Regulatory Toxicology and Pharmacology

Volumn 54, Issue 1, 2009, Pages 43-65

  Matthews, Edwin J ^a   Kruhlak, Naomi L ^a   Daniel Benz, R ^a   Sabaté, David Aragonés ^b   Marchant, Carol A ^c   Contrera, Joseph F ^d  

^a CENTER FOR DRUG EVALUATION AND RESEARCH   (United States)

^b Prous Institute for Biomedical Research   (Spain)

^c LHASA LIMITED   (United Kingdom)

^d Computational Toxicology Services LLC ^*  (United States)

Author keywords

Adverse drug effects; AERS; Clinical indication; Computational toxicology; Drug induced kidney toxicity; Drug induced liver toxicity; In silico; Mechanism of action; Pharmaceutical patent; Post market reporting; QSAR; Quantitative structure activity relationships; SAR; SRS

Indexed keywords

ACETYLSALICYLIC ACID; AMINOGLYCOSIDE ANTIBIOTIC AGENT; AMPHETAMINE DERIVATIVE; ANABOLIC AGENT; BARBITURIC ACID DERIVATIVE; BEZAFIBRATE; CAPTOPRIL; CILAZAPRIL; CIPROFIBRATE; COCAINE; CORTICOSTEROID; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; ENALAPRIL; ESTROGEN; FENOFIBRATE; LISINOPRIL; NONIONIC CONTRAST MEDIUM; ORAL CONTRACEPTIVE AGENT; PENICILLIN G; PHENOTHIAZINE DERIVATIVE; PIROXICAM; PROGESTERONE; QUINAPRIL; QUINOLINE DERIVED ANTIINFECTIVE AGENT; RAMIPRIL; SUCCINIMIDE DERIVATIVE; SULFONAMIDE; TRANDOLAPRIL; UNINDEXED DRUG; ZIPEPROL;

ACUTE KIDNEY FAILURE; ARTICLE; CHOLESTASIS; COMPUTER MODEL; DATA BASE; DRUG INDICATION; DRUG INDUCED DISEASE; DRUG MECHANISM; DRUG SAFETY; EXPERT SYSTEM; FOOD AND DRUG ADMINISTRATION; GALLBLADDER DISEASE; HEMOLYTIC UREMIC SYNDROME; HEPATITIS; HEPATOBILIARY DISEASE; HEPATOMEGALY; HUMAN; IMMUNE COMPLEX NEPHRITIS; INTERSTITIAL NEPHRITIS; JAUNDICE; LIVER FAILURE; LIVER INJURY; LIVER NECROSIS; LIVER TOXICITY; LIVER TUMOR; NEPHROTOXICITY; POSTMARKETING SURVEILLANCE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SIDE EFFECT; URINARY TRACT DISEASE;

ADVERSE DRUG REACTION REPORTING SYSTEMS; BILIARY TRACT DISEASES; DATABASES, FACTUAL; DRUG LABELING; ENDPOINT DETERMINATION; HEPATITIS, TOXIC; HUMANS; MODELS, BIOLOGICAL; PHARMACEUTICAL PREPARATIONS; PRODUCT SURVEILLANCE, POSTMARKETING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; UNITED STATES; UNITED STATES FOOD AND DRUG ADMINISTRATION; UROLOGIC DISEASES;

EID: 67349133655     PISSN: 02732300     EISSN: 10960295     Source Type: Journal    
DOI: 10.1016/j.yrtph.2009.01.007     Document Type: Article

References (40)

1. Almenoff J.S., LaCroix K.K., Yuen N.A., Fram D., and DuMouchel W. Comparative performance of two quantitative safety signaling methods. Drug Saf. 29 (2006) 875-887
2. Andersson K.E., and Forman A. Effects of calcium channel blockers on urinary tract smooth muscle. Acta Pharmacol. Toxicol. (Copenh). 58 Suppl. 2 (1986) 193-200
3. Aronov, A.M., Konstantin, V.B., Kiselyou, A., Varma-O'Brien, S., Elkins, S., 2007. Applications of QSAR methods to ion channels. Computational Toxicology: Risk Assessment for Pharmaceuticals and Environmental Chemicals. In: Elkins, S. (Ed.), John Wiley & Sons. Inc, Hoboken, NJ, pp. 353-389.
4. Benigni R. Structure-activity relationship studies of chemical mutagens and carcinogens: mechanistic investigations and prediction approaches. Chem. Rev. 105 (2005) 1767-1800
5. Benz R.D. Toxicological and clinical computational analysis and the US FDA/CDER. Expert Opin. Drug Metab. Toxicol. 3 (2007) 109-124
6. Cooper J.A., Saracci R., and Cole P. Describing the validity of carcinogen screening tests. Br. J. Cancer 39 (1979) 87-89
7. Curren M.E., Splawski I., Timothy K.W., Wincent G.M., Green E.D., and Keating M.T. A molecular basis for cardiac arrhythmia: HERG mutations cause long QT syndrome. Cell 80 (1995) 795-803
8. de Graaf C., Vermeulen N.P., and Feenstra K.A. Cytochrome P450 in silico: an integrative modeling approach. J. Med. Chem. 48 (2005) 2725-2755
9. DuMouchel W. Bayesian data mining in large frequency tables, with an application to the FDA Spontaneous Reporting System. Am. Stat. 53 (1999) 177-202
10. Ekins, S., 2007. Applications of QSAR to enzymes involved in toxicology. Computational Toxicology: Risk Assessment for Pharmaceuticals and Environmental Chemicals. In: Elkins, S. (Ed.), John Wiley & Sons, Inc., pp. 277-293.
11. Evans S.J., Waller P.C., and Davis S. Use of proportional reporting ratios (PRRs) for signal generation from spontaneous adverse drug reaction reports. Pharmacoepidemiol. Drug Saf. 10 (2001) 483-486
12. Fix, E., Hodges, J.L., 1951. Discriminatory analysis, nonparametric discrimination, consistency properties, Technical Report 4, United States Air Force, School of Aviation Medicine, Randolph Field, TX, pp. 261-279.
13. Fung M., Thornton A., Mybeck K., Wu J.H., Hornbuckle K., and Muniz E. Evaluation of the characteristics of safety withdrawal of prescription drugs from worldwide pharmaceutical markets-1960 to 1999. J. Drug Inform. 25 (2001) 293-317
14. Hanley J.A. Receiver operating characteristic (ROC) methodology: the state of the art. Crit. Rev. Diagn. Imaging 29 (1989) 307-335
15. Harrison's Principles of Internal Medicine, 17th Edition, 2008. (http://www.accessmedicine.com/).
16. Johnson D.E., and Rodgers A.D. Computational toxicology: heading toward more relevance in drug discovery and development. Curr. Opin. Drug Disc. Devel. 9 (2006) 29-37
17. Johnson, D.E., Rodgers, A.D., Sudarsanam, S., 2007. Future of Computational Toxicology: Broad Application into human disease and therapeutics. Computational Toxicology: Risk Assessment for Pharmaceuticals and Environmental Chemicals. In: Elkins, S. (Ed.), John Wiley & Sons, Inc., pp.725-749.
18. Judson P.N., Marchant C.A., and Vessey J.D. Using argumentation for absolute reasoning about the potential toxicity of chemicals. J. Chem. Inform. Comp. Sci. 43 (2003) 1364-1370
19. Lill, M.A., Vedani, A., 2007. Computational modeling of receptor-mediated toxicity. Computational Toxicology: Risk Assessment for Pharmaceuticals and Environmental Chemicals. Edited S. Elkins. John Wiley & Sons, Inc. pp. 315-351.
20. Lusted L.B. Signal detectability and medical decision-making. Science 171 (1971) 1217-1219
21. Marchant C.A., Briggs K.A., and Long A. In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic. Toxicol. Mech. Meth. 18 (2008) 177-187
22. Matthews E.J., and Contrera J.F. In Silico approaches to explore toxicity endpoints: issues and concerns for estimating human health effects. Expert Opin. Drug Metab. Toxicol. 3 (2007) 125-134
23. Matthews E.J., Kruhlak N.L., Benz R.D., Contrera J.F., and Marchant C.A. Combined use of MC4PC, MDL-QSAR, BioEpisteme, Leadscope PDM, and Derek for Windows software to achieve high performance, high confidence, mode of action-based predictions of chemical carcinogenesis in rodents. Toxicol. Mech. Meth. 18 (2008) 189-206
24. Matthews E.J., Kruhlak N.L., Cimino M.C., Benz R.D., and Contrera J.F. An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: I. Identification of carcinogens using surrogate endpoints. Regul. Toxicol. Pharmacol. 44 (2006) 83-96
25. Matthews E.J., Kruhlak N.L., Cimino M.C., Benz R.D., and Contrera J.F. An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: II. Identification of genotoxicants, reprotoxicants, and carcinogens using in silico methods. Regul. Toxicol. Pharmacol. 44 (2006) 97-110
26. Matthews, E.J., Kruhlak, N.L., Weaver, J.L., Benz, R.D., Contrera, J.F., 2004. Assessment of the health effects of chemicals in humans: II. construction of an adverse effects database for QSAR modeling. Curr. Drug Discov. Technol. 1, 243-254.
27. Matthews E.J., Ursem C.J., Kruhlak N.L., Benz R.D., Aragonés Sabaté D., Yang C., Klopman G., and Contrera J.F. Identification of structure-activity relationships for adverse effects of pharmaceuticals in humans: B. Use of (Q)SAR systems for early detection of drug-induced hepatobiliary and urinary tract toxicities. Regul. Toxicol. Pharmacol. 54 (2009) 23-42
28. Moore N., Thiessard F., and Begaud B. The history of disproportionality measures (reporting odds ratio, proportional reporting rates) in spontaneous reporting of adverse drug reactions. Pharmacoepidemiol. Drug Saf. 14 (2005) 285-286
29. Navarro V.J., and Senior J.R. Drug related hepatotoxicity. N. Engl. J. Med. 354 (2006) 731-739
30. OECD Guidance. Guidance document on the validation of (quantitative) structure-activity relationship [Q)SAR] models. OECD environment health and safety publications series on testing and assessment No. XX. (May 2006).
31. Provost F., and Fawcett T. Robust classification for imprecise environments. Mach. Learn. J. 42 (2001) 203-231
32. Ramage A.G. The role of central 5-hydroxytryptamine (5-HT, serotonin) receptors in the control of micturition. Br. J. Pharmacol. 147 Suppl. 2 (2006) S120-131
33. Reisfeld, B., Mayeno, A.N., Lyons, M.A., Yang, R.S.H., 2007. Physiological based pharacokinetic and pharmacodynamic modeling. Computational Toxicology: Risk Assessment for Pharmaceuticals and Environmental Chemicals. In: Elkins, S. (Ed.), John Wiley & Sons, Inc., pp. 34-69.
34. Salillas, J., Prous, J., Aragones, D., 2004. Computer aided screening for HIV antiviral activity in the open NCI database. XVIII'th International Symposium on Medicinal Chemistry. Copenhagen, Denmark & Malmo, Sweden. Poster 18.
35. Spielberg S.P., Gordon G.B., Blake D.A., Goldstein D.A., and Herlong H.F. Predisposition to phenytoin hepatotoxicity assessed in vitro. N. Engl. J. Med. 305 (1981) 722-727
36. Szarfman A., Machado S.G., and O'Neill R.T. Use of screening algorithms and computer systems to efficiently signal higher-than-expected combinations of drugs and events in the US FDA's spontaneous reports database. Drug Saf. 25 (2003) 381-392
37. Szarfman A., Tonning J.M., and Doraiswamy P.M. Pharmacovigilance in the 21st century: New systematic tools for an old problem. Pharmacotherapy 24 (2004) 1099-1104
38. 3 receptor binding affinity could predict the risk of antipyschotics to induce type 2 diabetes. Meth. Find. Exp. Clin. Pharmacol. 27 (2005) 289-304
39. Ursem C.J., Matthews E.J., Kruhlak N.L., Contrera J.F., and Benz R.D. Identification of structure-activity relationships for adverse effects of pharmaceuticals in humans A: Use of FDA post market reports to create a database of hepatobiliary and urinary tract toxicities. Regul. Toxicol. Pharmacol. 54 (2009) 1-22
40. Yoshiyama M., and De Groat W.C. Role of spinal α1-adrenoceptor subtypes in the bladder reflex in anesthetized rats. Am. J. Physiol. Regul. Integr. Comp. Physiol. 280 (2001) R1414-1419