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Science 27 April 1973:
Vol. 180. no. 4084, pp. 417 - 420
DOI: 10.1126/science.180.4084.417
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Articles

Applications of Artificial Intelligence: Relationships between Mass Spectra and Pharmacological Activity of Drugs

Kai-Li H. Ting 1, R. C. T. Lee 1, G. W. A. Milne 1, M Shapiro 1, and A. M. Guarino 1

1 Division of Computer Research and Technology, National Cancer Institute and National Heart and Lung Institute, National Institutes of Health, Bethesda, Maryland 20014

The possibility that the mass spectrum and pharmacological activity of a compound may be directly related has been explored with the help of various computer-based pattern-recognition techniques. The relationship appears to hold at least for tranquilizers and sedatives, and compounds with one or the other of these two pharmacological activities can thus be classified from their mass spectra with a high degree of accuracy.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Testing of Computer-Assisted Methods for Classification of Pharmacological Activity.
C. L. Perrin and K.-L. H. Ting (1974)
Science 183, 551-552
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