| Autor: |
Gifford EM; Department of Chemistry, Kent State University, Ohio 44242., Johnson MA, Kaiser DG, Tsai CC |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of chemical information and computer sciences [J Chem Inf Comput Sci] 1992 Nov-Dec; Vol. 32 (6), pp. 591-9. |
| DOI: |
10.1021/ci00010a004 |
| Abstrakt: |
Structure maps are presented as an efficient means of indicating structure-reactivity relationships in metabolic pathway databases. The relative occurrence of N-demethylation and N-oxidation of N-methyl tertiary amines was examined using the structure map methodology. A new family of reaction site representations, the n-level representations, was developed to describe the N-methyl reaction sites of the compounds in the data set. It was possible to differentiate N-demethylation and N-oxidation reaction sites using a structure map constructed from a 3-level representation of the reaction sites. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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