Quantitative structure-activity discovery

Abraham, D.J. (Ed.). History of quantitative structure activity relationships. In Burger s Medicinal Chemistry and Drug Discovery, Volume 3. John Wiley Sons, Hoboken, NJ, 2003, 1-48. Chapters by Selassie, C.D. Tropsha, a. Recent trends in quantitative stmcture-activity relationships, 49-76 Marshall, G.R. Beusen, D.D. Molecular modeling in drug design, 77-168 ... 

R. Perkins, H. Pang, W. Tong, W. J. Welsh (2003). Quantitative structure-activity relationship methods perspectives on drug discovery and toxicology. Environ. Toxicol. Chem. 22 1666-1679. 

Peterson, Y. K., Wang, X. S., Casey, P. J., Tropsha, A. (2009) Discovery of geranylgeranyltransferase-I inhibitors with novel scaffolds by the means of quantitative structure-activity relationship modeling, virtual screening, and experimental validation. J Med Chem 52, 4210-4220. 

Wadkins, R.M., et al. 2004. Discovery of novel selective inhibitors of human intestinal carboxy-lesterase for the amelioration of irinotecan-induced diarrhea Synthesis, quantitative structure-activity relationship analysis, and biological activity. Mol Pharmacol 65 1336. 

Winkler DA (2002) The role of quantitative structure-activity relationships (QSAR) in biomolecular discovery. Brief Bioinform 3(l) 73-86... 

Key words Bayesian models, Collaborative Drug Discovery Tuberculosis database, Docking, Mycobacterium tuberculosis, Quantitative structure-activity relationship, Tuberculosis... 

Quantitative structure-activity relationship (QSAR) models have proven their utility, from both the pharmaceutical and toxicological perspectives, for the identification of chemicals that might interact with ER. While their primary function in the pharmaceutical enterprise is lead discovery and optimization for high-affinity ER ligands, QSAR models can play an essential role in toxicology as a priority-setting tool for risk assessment. 

A. Tropsha, recent trends in quantitative structure-activity relationships. In Burger s Medicinal Chemistry and Drug Discovery. Sixth Edition ed., D. Abraham Ed. John Wiley Sons, Inc New York, 2003 pp 49-77. 

Crum-Brown and Fraser (1868-1869) [Crum-Brown and Fraser, 1868a Crum-Brown and Fraser, 1868b] proposed the existence of a correlation between biological activity of different alkaloids and molecular constitution their equation can be considered the first general formulation of a quantitative structure-activity relationship. A few years later, a hypothesis on the existence of correlations between molecular structure and physico-chemical properties was reported in the work of Korner (1874), that dealt with the synthesis of disubstituted benzenes and his discovery of ortho, meta, and para derivatives the different colours of disubstituted benzenes were thought to be related to their differences in molecular structure [Komer, 1874]. 

Blin, N., Federici, C, Koscielniak, T. and Strosberg, A.D. (1995). Predictive Quantitative Structure-Activity Relationships (QSAR) Analysis of Beta 3-Adrenergic Ligands. Drug Design Discovery, 12,297-311. 

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