A Quantitative Structure−Activity Relationships Model for the Acute Toxicity of Substituted Benzenes to Tetrahymena pyriformis Using Bayesian-Regularized Neural Networks

Chemical Research in Toxicology - Tập 13 Số 6 - Trang 436-440 - 2000
Frank R. Burden1, David A. Winkler2
1Chemistry Department, Monash University, Clayton, Victoria 3168 Australia
2CSIRO Division of Molecular Science, Private Bag 10, Clayton South MDC, Clayton, Victoria 3169, Australia

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Tài liệu tham khảo

Hansch C., 1964, J. Am. Chem. Soc., 86, 1616, 10.1021/ja01062a035

Burden F. R., 1996, Quant. Struct.-Act. Relat., 15, 11, 10.1002/qsar.19960150103

Hadamard J., 1902, Sur les problemes aux derivees parielies et leur signification physique. Bulletin of the University of Princeton, 49−52

Goutte, C. (1997) Statistical Learning and Regularization for Regression. Ph.D. Thesis, University of Paris, Paris.

Weinstein J. N., 1992, Neural Computing in Cancer Drug Development:  Predicting Mechanism of Action. Science 258, 447−451

Brinn M. W., 1993, Neural Network Prediction of Mutagenicity Using Structure−Property Relationships. SAR QSAR Environ. Res. 1, 169−210

Cronin M. T. D., 1996, Structure−toxicity relationships for phenols to Tetrahymena pyriformis. Chemosphere 32, 1453−1468

Dearden J. C., 1995, QSAR study of the toxicity of nitrobenzenes to Tetrahymena pyriformis. Quant. Struct.-Act. Relat. 14, 427−432

Cronin M. T. D., 1995, SAR QSAR Environ. Res., 3, 13

Cronin M. T. D., 1998, Quantitative Structure−Activity Analyses of Nitrobenzenes to Tetrahymena pyriformis. Chem. Res. Toxicol. 11, 902−908

Randic M., 1975, J. Am. Chem. Soc., 97, 10.1021/ja00856a001

Kier L. B., 1995, Reviews in Computational Chemistry, 422

Andrews P. R., 1984, J. Med. Chem., 27, 10.1021/jm00378a021

MacKay D. J. C., 1992, A Practical Bayesian Framework for Backprop Networks. Neural Comput. 4, 415−447

Buntine W. L., 1991, Bayesian Back-Propagation. Complex Syst. 5, 603−643

Husmeier D., 1999, An Empirical Evaluation of Bayesian sampling with Monte Carlo for Training Neural Net Classifiers. Neural Networks 12, 677−705

MATLAB, 1998, The MathWorks

Hagen M. T., 1994, IEEE Trans. Neural Networks, 5

Burden F. R., 1999, J. Med. Chem., 42, 10.1021/jm980697n

Karche W., 1996, J. Chem. Inf. Comput. Sci., 36

Burden F. R., 2000, J. Chem. Inf. Comput. Sci. (submitted for publication).

Tikhonov A., 1977, Solution of Ill-Posed Problems

Mackay D. J. C., 1995, Probable Networks and Plausible Predictions:  a Review of Practical Bayesian Methods for Supervised Neural Networks. Comput. Neural Syst. 6, 469−505

Mackay D. J. C., 1992, Bayesian Interpolation. Neural Comput. 4, 415−447