Visualizing relative occurrences in metabolic transformations of xenobiotics using structure-activity maps.
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.
Gifford
E M
EM
Department of Chemistry, Kent State University, Ohio 44242.
Johnson
M A
MA
Kaiser
D G
DG
Tsai
C C
CC
D001665:Binding Sites; D001711:Biotransformation; D003201:Computers; D016208:Databases, Factual; D013329:Structure-Activity Relationship; D015262:Xenobiotics / Q000737:chemistry / Q000378:metabolism / Q000493:pharmacokinetics*
D015262:Xenobiotics