Prediction of inhibitor binding free energies by quantum neural networks. Nucleoside analogues binding to trypanosomal nucleoside hydrolase

Biochemistry

Volumn 38, Issue 49, 1999, Pages 16076-16083

  Braunheim, Benjamin B ^a   Miles, Robert W ^a   Schramm, Vern L ^a   Schwartz, Steven D ^a  

^a ALBERT EINSTEIN COLLEGE OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENZYME INHIBITOR; NUCLEOSIDASE; NUCLEOSIDE ANALOG;

ALGORITHM; ARTICLE; ARTIFICIAL NEURAL NETWORK; CONTROLLED STUDY; CRITHIDIA FASCICULATA; ELECTRIC POTENTIAL; ENERGY; HYDROGEN BOND; HYDROPHOBICITY; NONHUMAN; PRIORITY JOURNAL; QUANTUM MECHANICS;

ANIMALS; BINDING SITES; COMPUTER SIMULATION; CRITHIDIA FASCICULATA; ELECTROSTATICS; ENZYME INHIBITORS; HYDROGEN BONDING; HYDROLYSIS; N-GLYCOSYL HYDROLASES; NEURAL NETWORKS (COMPUTER); QUANTUM THEORY; RIBONUCLEOSIDES; RIBOSE; STRUCTURE-ACTIVITY RELATIONSHIP; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 0033534170     PISSN: 00062960     EISSN: None     Source Type: Journal    
DOI: 10.1021/bi990830t     Document Type: Article

References (23)

1. Hunenberger, P. H., Helms, V., Narayana, N., Taylor, S. S., and McCammon, J. A. (1999) Biochemistry 28, 2358-2366.
2. Debnath, A. K. (1999) J. Med. Chem. 42, 249-259.
3. Kubinyi, H., Hamprecht, F. A., and Mietzner, T. (1998) J. Med. Chem 41, 2553-2564.
4. Degano, M., Almo, S. C., Sacchettini, J. C., and Schramm V. L. (1998) Biochemistry 37, 6277-6285.
5. Parkin, D. W., Limberg, G., Tyler, P. C., Furneaux, R, H., Chen, X. Y., and Schramm, V. L. (1997) Biochemistry 36, 3528-3534.
6. Horenstein, B. A., Parkin, D. W., Estupinan, B., and Schramm, V. L. (1991) Biochemistry 30, 10788-10795.
7. Gasteiger, J., Li, X., Rudolph, C., Sadowski, J., and Zupan, J. (1994) J. Am. Chem. Soc. 116, 4608-4620.
8. Wagener, M., Sadowski, J., and Gasteiger, J. (1995) J. Am. Chem. Soc. 117, 7769-7775.
9. Weinstein, J. N., Kohn, K. W., Grever, M. R., Viswanadhan, V. N., Rubinstein, L. V., Monks, A. P., Scudiero, D. A., Welch, L., Koutsoukos, A. D., Chiausa, A. J., and Paull, K. D. (1992) Science 258, 447-451.
10. Hammond, D. J., and Gutteridge, W. E. (1984) Mol. Biochem. Parasitol. 13, 243-261.
11. Parkin, D. W., and Schramm, V. L. (1995) Biochemistry 34, 13961-13966.
12. Horenstein, B. A., and Schramm, V. L. (1993) Biochemistry 32, 7089-7079.
13. Horenstein, B. A., and Schramm, V. L. (1993) Biochemistry 32, 9917-9925.
14. Boutellier, M., Horenstein, B. A., Semeyaka, A., Schramm, V. L., and Ganem, B. (1994) Biochemistry 33, 3994-4000.
15. Miles, R. W., Tyler, P. C., Evans, G., Furneaux, R. H., Parkin, D. W., and Schramm, V. L. (1999) Biochemistry, 38, xxxx-xxxx.
16. Gopaul, D. N., Meyer, S. L., Degano, M., Sacchettini, J. C., and Schramm, V. L. (1996) Biochemistry 35, 5963-5970.
17. Politzer, P., and Truhlar, D. G., Eds. (1981) Chemical Applications of Atomic and Molecular Electrostatic Potentials, Plenum Press, New York.
18. Sjoberg, P., and Politzer, P. (1990) J. Phys. Chem. 94, 3959-3961.
19. Gaussian 96, Revision C2; Gaussian, Inc.: Pittsburgh, PA, 1995.
20. Bagdassarian, C. K., Schramm, V. L., and Schwartz, S. D. (1996) J. Am. Chem. Soc. 118, 8825-8836.
21. Fausett, L. Fundamentals of Neural Networks; Prentice Hall: New Jersey, 1994.
22. Rumelhart, D. E., Hinton, G. E., and Williams, R. J Parallel Distributed Processing, Vol. 1; MIT Press: Massachusetts, 1986.
23. Parkin, D. W., Horenstein, B. A., Abdulah, D. R., Estupiñán, B., and Schramm, V. L. (1991) J. Biol. Chem. 266, 20658-20665.