Development of structure-activity relationship

Woo Y-T, Lai DY, Argus ME, Arcos JC. Development of structure-activity relationship rules for predicting carcinogenic potential of chemicals. Toxicol Lett 1995 79 219-28. 

WAGNER p. M., NABHOLZ J. V. and KENT R. J. (1995), The new chemicals process at the Environmental Protection Agency (EPA) structure-activity relationships for hazard identification and risk assessment , Toxicology Letters, 79, 67-73. woo Y. T., LAI D. Y., ARGUS M. F. and ARCos J. c. (1995), Development of structure-activity relationship rules for predicting carcinogenic potential of chemicals , Toxicology Letters, 79 (1-3), 219-228. 

The focus of this chapter will be on supported vanadia catalysts since they represent the most examined and applied supported metal oxide catalyst systems. The characterization and catalysis data will emphasize the work of the Wachs group and collaborators since both characterization and examination of their catalytic performance has been conducted on the same samples. For the development of structure-activity relationships it is critical that the characterization and catalytic performance data be performed on the same catalyst samples so that any discrepancies are minimized. 

Research on aromatic hydroxylation by cytochrome P450 provides an example of how quantum chemical calculations on small models can help in developing structure-reactivity relationships. Hydroxylation of C-H bonds is a particularly important class of reaction in drug metabolism,185 which can activate pro-drugs, or affect the bioavailability of pharmaceuticals. For the reliable prediction of pharmaceutical metabolism and toxicology (ADME/ TOX) properties, a key aim is the development of structure-activity relationships to predict conversions of drugs. Earlier work has shown that structure-activity relationships based on the structures and properties of substrates alone are of limited utility. There is a need for more detailed models, which can include effects of the reaction mechanism and specificity of different cytochrome P450 isozymes. 

Site-directed mutagenesis, cysteine-scanning accessibility methods, high field NMR, homology modeling, and continued development of structure-activity relationships will no doubt lead to better and better models of the monoamine transporters. These approaches are having the greatest impact on studies of uptake inhibitors, rather than studies of substrates. 

Development of structure-activity relationships ability to predict risk and risk-based corrective action (2) identification of endocrine disrupters and elucidation of risk mechanism... 

Naven RT, Swiss R, Klug-McLeod J, Will Y, Greene N (2013) The development of structure-activity relationships for mitochondrial dysfunction uncoupling of oxidative phosphorylation. Toxicol Sci 131, 271-8. 

Dr. Zheng Shi obtained her Ph.D. in Physical Chemistry from Dalhousie University in 1990. Dr. Shi has over fifteen years of theoretical modeling experience in the fields of electronic structure, reaction mechanisms, drug development, catalysis development, and structure activity relationships. She has worked at several pharmaceutical companies as well as universities, including Simon Fraser University and the University of British Columbia, prior to joining the National Research Council of Canada Institute for Fuel Cell Innovation. Currently, Dr. Shi is working in the area of fuel cell catalysis development and catalyst contamination studies. Dr. Shi s research focuses on the fundamental understanding of electrocatalysis reaetion meehanisms, and the development of structure activity relationships and fuel eelt eontamination kinetic models. 

---