Classification of substrates and inhibitors of P-glycoprotein using unsupervised machine learning approach

Journal of Chemical Information and Modeling

Volumn 45, Issue 3, 2005, Pages 750-757

  Wang, Yong Hua ^a   Li, Yan ^b   Yang, Sheng Li ^a   Yang, Ling ^a  

^a UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^b DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; DRUG PRODUCTS; ENZYME INHIBITION; LEARNING SYSTEMS; MOLECULAR DYNAMICS; PHARMACOKINETICS; SELF ORGANIZING MAPS; SUBSTRATES;

BIOAVAILABILITY; DRUG EFFLUX PUMP; MULTIDRUG RESISTANCE; THERAPEUTIC DRUGS;

PROTEINS;

GLYCOPROTEIN P;

ARTICLE; ARTIFICIAL NEURAL NETWORK; DRUG ANTAGONISM; ENZYME SPECIFICITY; HYDROGEN BOND; METABOLISM;

HYDROGEN BONDING; NEURAL NETWORKS (COMPUTER); P-GLYCOPROTEIN; SUBSTRATE SPECIFICITY;

EID: 20444403742     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci050041k     Document Type: Article

References (20)

1. Yu, D. K. The contribution of P-glycoprotein to pharmacokinetic drugdrug interactions. J. Clin. Pharmacol 1999, 39, 1203-1211.
2. Safa, A. R. Identification and characterization of the binding sites of P-glycoprotein for multidrug resistance-related drugs and modulators. Curr. Med. Chem. Anti-Canc. Agents. 2004, 4, 1-17.
3. Shapiro, A. B.; Ling, V. Positively cooperative sites for drug transport by P-glycoprotein with distinct drug specificities. Eur. J. Biochem. 1997, 250, 130-137.
4. Varma, M. V.; Ashokraj, Y.; Dey, C. S. Panchagnula R. P-glycoprotein inhibitors and their screening: a perspective from bioavailability enhancement. Pharmacol. Res. 2003, 48, 347-359.
5. Bain, L. J.; McLachlan, J. B.; LeBlanc, G. A. Structure-activity relationships for xenobiotic transport substrates and inhibitory ligands of P-glycoprotein. Environ. Health Perspect. 1997, 105, 812-818.
6. Wiese, M.; Pajeva, I. K. Structure - activity relationships of multidrug resistance reversers. Curr. Med. Chem. 2001, 8, 685-713.
7. Schmitt, L.; Tampe, R. Structure and mechanism of ABC transporters. Curr. Opin. Struct. Biol. 2002, 12, 754-760.
8. Li, Y.; Wang, Y.; Yang, L.; Zhang S. W.; Liu C. H.; Yang S. L. Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis. J. Mol. Struct. 2005, 733, 111-118.
9. Ekins, S.; Kim, R. B.; Leake, B. F.; Dantzig, A. H.; Schuetz, E. G.; Lan, L. B.; Yasuda, K.; Shepard, R. L.; Winter, M. A.; Schuetz, J. D.; Wikel, J. H.; Wrighton, S. A. Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein. Mol. Pharmacol. 2002, 61, 964-973.
10. Penzotti, J. E.; Lamb, M. L.; Evensen, E.; Grootenhuis, P. D. J. A computational ensemble pharmacophore model for identifying substrates of P-glycoprotein. J. Med. Chem. 2002, 45, 1737-1740.
11. Xue, Y.; Yap, C. W.; Sun, L. Z.; Cao, Z. W.; Wang, J. F.; Chen, Y. Z. Prediction of P-glycoprotein substrates by a support vector machine approach. J. Chem. Inf. Comput. Sci. 2004, Web Release Date: May 8.
12. Kohonen, T. Self-Organization and Associative Memory, 2nd ed.; Springer-Verlag: Berlin, 1987.
13. Korolev, D.; Balakin, K. V.; Nikolsky, Y.; Kirillov, E.; Ivanenkov, Y. A.; Savchuk, N. P.; Ivashchenko, A. A.; Nikolskaya, T. Modeling of human cytochrome p450-mediated drug metabolism using unsupervised machine learning approach. J. Med. Chem. 2003, 46, 3631-3643.
14. Jennrich, R. I. Stepwise discriminant analysis, Statistical Methods for Digital Computers; Enslein, K., Ralston, A., Wilf, H. S., Eds.; John Wiley & Sons: New York, 1977; pp 77-95.
15. Sookie, L.; Cho J. H.; Kim J. H.; Kim, K. R. Capillary electrophoretic profiling and pattern recognition analysis of urinary nucleosides from thyroid cancer patients. Anal. Chim. Acta 2003, 486, 171-182.
16. Hagan, M.; Menhaj, M. Training feedforward networks with the Marquardt algorithm. IEEE Trans. Neural Networks 1994, 989-993.
17. Huang, K.; Velliste, M.; Murphy, R. F. Feature reduction for improved recognition of subcellular location patterns in fluorescence microscope images. Proc. SPIE 2003, 4962, 307-318.
18. Ultsch, A.; Siemon, H. P. Kohonen's self-organizing feature maps for exploratory data analysis. Proceedings of 1990 Int. Neural Network Conference (INNC'90); 1990; pp 305-308.
19. Iivarinen, J.; Kohonen, T.; Kangas, J.; Kaski, S. Visualizing the clusters on the self-organizing map. In Proceedings of the Conference on Artificial Intelligence Research in Finland; Carlsson, C., Järvi, T., Reponen, T., Eds.; Finnish Artificial Intelligence Society: Helsinki, Finland, 1994; pp 122-126.
20. Ayesh, S.; Shao, Y. M.; Stein, W. D. Cooperative, competitive and noncompetitive interactions between modulators of P-glycoprotein. Biochim. Biophys. Acta 1996, 1316, 8-18.