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

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Science  27 Apr 1973:
Vol. 180, Issue 4084, pp. 417-420
DOI: 10.1126/science.180.4084.417


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.