Visualizing relative occurrences in metabolic transformations of xenobiotics using structure-activity maps
| Autor: | Mark A. Johnson, David G. Kaiser, Eric M. Gifford, Chun Che Tsai |
|---|---|
| Rok vydání: | 1992 |
| Předmět: |
Structure (mathematical logic)
Binding Sites Databases Factual Computers business.industry Computer science Representation (systemics) Pattern recognition General Chemistry Xenobiotics Computer Science Applications Data set Structure-Activity Relationship Metabolic pathway Computational Theory and Mathematics Artificial intelligence business Biotransformation Information Systems Reaction site |
| Zdroj: | Journal of Chemical Information and Computer Sciences. 32:591-599 |
| ISSN: | 1520-5142 0095-2338 |
| DOI: | 10.1021/ci00010a004 |
| Popis: | 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: | OpenAIRE |
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