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

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

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...

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Veröffentlicht in:Science (American Association for the Advancement of Science) 1973-04, Vol.180 (4084), p.417-420
Hauptverfasser: Ting, Kai-Li H., Lee, R. C. T., Milne, G. W. A., Shapiro, M., Guarino, A. M.
Format: Artikel
Sprache:eng
Schlagworte:
Artificial intelligence
Biological activity
Computers
Fever
Hallucinogens - pharmacology
Hypnotics and Sedatives - pharmacology
Mass spectra
Mass Spectrometry
Mass spectroscopy
Molecular Conformation
Molecular structure
Pattern Recognition, Automated
Pharmacology
Sedatives
Spectral methods
Spectrum Analysis
Structure-Activity Relationship
Tranquilizing agents
Tranquilizing Agents - pharmacology
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Beschreibung
Zusammenfassung: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.
ISSN:0036-8075
1095-9203
DOI:10.1126/science.180.4084.417