Simulation of the 13C nuclear magnetic resonance spectra of ribonucleosides using multiple linear regression analysis and neural networks

Journal of Chemical Information and Computer Sciences

Volumn 36, Issue 2, 1996, Pages 168-172

  Clouser, Deborah L ^a   Jurs, Peter C ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000814863     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci950055y     Document Type: Article

References (13)

1. Broyden, C. G. The convergence of a class of double-rank minimization algorithms. J. Inst. Math. Its Appl. 1970, 24, 76.
2. Fletcher, R. A new approach to variable metric algorithms. Comput. J. 1970, 13, 317.
3. Fletcher, R. Practical Methods of Optimization; Wiley: New York, 1980; Vol. 1.
4. Goldfarb, D. A. family of variable-metric methods derived by variational means. Math. Comput. 1970, 24, 23.
5. Shanno, D. F. Condition of quasi-Newton methods for function minimization. Math. Comput. 1970, 24, 647.
6. Chenon, M. T.; Pugmire, R. J.; Grant, D. M.; Panzica, R. P.; Townsend, L. B. A basic set of parameters for the investigation of tautomerism in purines established from carbon-13 magnetic resonance studies using certain purines and pyrrolo[2,3-d] pyrimidines. J. Am. Chem. Soc. 1975, 97, 4627.
7. Stupper, A. J.; Brugger, W. E.; Jurs, P. C. Computer-Assisted Studies of Chemical Structure and Biological Functions; Wiley-Interscience: New York, 1979; pp 83-90.
8. Jurs, P. C.; Chou, J. T.; Yuan, M. In Computer-Assisted Drug Design; Olsen, E. C., Christoffersen, R. E., Eds.; American Chemical Society: Washington, DC, 1979; pp 103-129.
9. Stewart, J. J. P. MOPAC 6.0, Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN, 1994; Program 455.
10. Bohachevsky, I. O.; Johnson, M. E.; Stein, M. L. Generalized simulated annealing for function optimization. Technometrics 1986, 28, 209-217.
11. Sutter, J. M.; Jurs, P. C. Automated descriptor selection for quantitative structure - activity relationships using generalized simulated annealing. J. Chem. Inf. Comput. Sci. 1995, 35, 77-84.
12. Xu, L.; Ball, J. W.; Dixon, S. L.; Jurs, P. C. Quantitative Structure-activity relationships for toxicity for phenols using regression analysis and computational neural networks. Environ. Toxicol. Chem. 1994, 13, 841-851.
13. Livingstone, D. J.; Manallack, D. T. Statistics using neural networks: Chance effects. J. Med. Chem. 1993, 36, 1295-1297.