A hybrid mixture discriminant analysis-random forest computational model for the prediction of volume of distribution of drugs in human

Journal of Medicinal Chemistry

Volumn 49, Issue 7, 2006, Pages 2262-2267

  Lombardo, Franco ^a,e   Obach, R Scott ^b   DiCapua, Frank M ^c   Bakken, Gregory A ^c   Lu, Jing ^c   Potter, David M ^d   Gao, Feng ^d   Miller, Michael D ^c   Zhang, Yao ^d  

^a Molecular Properties Group ^*  (United States)

^b Dynamics and Metabolism   (United States)

^c Computational Chemistry and Scientific Computing Groups ^*  (United States)

^d PFIZER INC   (United States)

^e NOVARTIS INSTITUTES FOR BIOMEDICAL RESEARCH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZODIAZEPINE DERIVATIVE; BETA ADRENERGIC RECEPTOR BLOCKING AGENT; CEPHALOSPORIN DERIVATIVE; MORPHINE; NONSTEROID ANTIINFLAMMATORY AGENT; QUINOLINE DERIVED ANTIINFECTIVE AGENT; STEROID; TRICYCLIC ANTIDEPRESSANT AGENT;

ARTICLE; DISCRIMINANT ANALYSIS; DISTRIBUTION VOLUME; DRUG DISTRIBUTION; HUMAN; IONIZATION; LIPOPHILICITY; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL;

ALGORITHMS; COMPUTER SIMULATION; DRUG DESIGN; HUMANS; MODELS, BIOLOGICAL; PHARMACEUTICAL PREPARATIONS; PHARMACOKINETICS; TISSUE DISTRIBUTION;

EID: 33645675081     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm050200r     Document Type: Article

References (21)

1. Poulin, P.; Thiel, F.-P. Prediction of Pharmacokinetics Prior to In Vivo Studies. 1. Mechanism-based Prediction of Volume of Distribution. J. Pharm. Sci. 2002, 91, 129-156.
2. Lombardo, F.; Obach, R. S.; Shalaeva, M. Y.; Gao, F. Prediction of Volume of Distribution in Humans for Neutral and Basic Drugs Using Physicochemical Measurements and Plasma Protein Binding Data. J. Med. Chem. 2002, 45, 2867-2876.
3. Lombardo, F.; Obach, R. S.; Shalaeva, M. Y.; Gao, F. Prediction of Volume of Distribution in Humans for Neutral and Basic Drugs Using Physicochemical Measurements and Plasma Protein Binding Data. J. Med. Chem. 2004, 47, 1242-1250.
4. Obach, R. S.; Baxter, J. G.; Liston, T. E.; Silber, B. M.; Jones, B. C.; MacIntyre, F.; Ranee, D. J.; Wastall, P. The Prediction of Human Pharmacokinetic Parameters from Preclinical and In Vitro Metabolism Data. J. Pharm. Exp. Ther. 1997, 283, 46-58.
5. Ward, K. W.; Smith, B. R. A Comprehensive Quantitative and qualitative Evaluation of Extrapolation of Intravenous Pharmacokinetic Parameters from Rat, Dog and Monkey to Humans. II. Volume of Distribution and Mean Residence Time. Drug Met. Dispos. 2004, 32, 612-619.
6. Mahmood, I. Interspecies scaling: predicting volumes, mean residence time and elimination half-life. Some suggestions. J. Pharm. Pharmacol. 1998, 50, 493-499.
7. 1/2 be predicted from In-vivo Rat Data? Eur. J. Drug Met. Pharmacokin. 2004, 29, 133-143.
8. Wajima, T.; Fukumura, K.; Yano, Y.; Oguma, T. Prediction of human pharmacokinetics from animal data and molecular structural parameters using multivariate regression analysis: volume of distribution at steady state. J. Pharm. Pharmacol. 2003, 55, 939-949.
9. Lombardo, F.; Obach, R. S.; Shalaeva, M. Y.; Gao, F.; Miller, M. D. Experimental and computational prediction of volume of distribution in humans for neutral and basic drugs II. Use of physicochemical and plasma protein-binding data or computed parameters. In EUROQSAR 2002 Designing Drugs and Crop Protectants: processes, problems and solutions. Ford, M.; Livingstone, D.; Dearden, J.; van de Waterbeemd, H., Eds.; Blackwell Publishing Ltd., Oxford, UK 2003; pp 211-214.
10. Hunt, P. SIMCA and its application to Human Clinical PK Data. Poster presented at the EUROQSAR 2002, Bournemouth, UK. September 8-13, 2002.
11. A computational volume of distribution model is implemented in VolSurf, v.4.1.3. The program is commercially available from http://www.moldiscovery.com (accessed August 26, 2005).
12. Ghafourian, T.; Barzegar-Jalali, M.; Hakimiha, N.; Cronin, M. T. D. Quantitative structure-pharmacokinetic relationship modelling: apparent volume of distribution. J. Pharm. Pharmacol. 2004, 56, 339-350.
13. http://www.rulequest.com (accessed August 26, 2005).
14. Øie, S.; Tozer, T. N. Effect of Altered Plasma Protein Binding on Apparent Volume of Distribution. J. Pharm. Sci. 1979, 68, 1203-1205.
15. Skell, J. M.; Pearlman, R. S. SAVOL2. University of Texas, Austin, TX, 1988.
16. http://www.compchem.com (accessed August 26, 2005).
17. Sutter, J. M.; Dixon, S. L.; Jurs, P. C. Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing. J. Chem. Inf. Comput. Sci. 1995, 35, 77-84.
18. Hastie, T.; Tibshirani, R.; Friedman, J. H. The Elements of Statistical Learning; Springer-Verlag: New York, 2001: pp 399-405.
19. Breiman, L. Random Forests. Machine Learning 2001, 45(1), 5-32.
20. Svetnik, V.; Liaw, A.; Tong, C.; Culberson, J. C.; Sheridan, R. P.; Feuston, B. P. Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling. J. Chem. Inf. Comput. Sci. 2003, 43, 1947-1958.
21. R Development Core Team. R: A language and environment for statistical computing; R Foundation for Statistical Computing: Vienna, Austria, 2004; ISBN 3-900051-00-3: http://www.R-project.org (accessed August 26, 2005)