Pattern recognition II: Investigation of structure—activity relationships
✍ Scribed by Govind K. Menon; Arthur Cammarata
- Publisher
- John Wiley and Sons
- Year
- 1977
- Tongue
- English
- Weight
- 1009 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0022-3549
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✦ Synopsis
A simple form of pattern recognition is successfully used to classify a set of structurally diverse therapeutic agents. By using only organic structural information, the major pharmacological classes present were correctly identified and the pharmacologically unrelated compounds were separated out. One technique of factor analysis--principal component analysis--is shown to be readily adaptable in preprocessing the data. Simple graphical representation of the results enables their direct interpretation.
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A series of substituted aryltriazolinones, known to inhibit protoporphyrinogen oxidase, were prepared and their structureÈactivity requirements at positions 4 and 5 of the aromatic ring investigated. A QSAR equation obtained for substituents at the 5 position identiÐed the hydrophobicity term n and