Quantitative structure activity relationship modeling

Smith PA, Sorich MJ, McKinnon RA, Miners JO. Pharmacophore and quantitative structure-activity relationship modeling complementary approaches for the rationalization and prediction of UDP-glucuronosyltransferase 1A4 substrate selectivity. J Med Chem 2003 46 1617-26. 

Wang YW, Liu HX, Zhao CY, Liu HX, Cai ZW, Jiang GB. Quantitative structure-activity relationship models for prediction of the toxicity of polybrominated diphenyl ether congeners. Environ Sci Technol 2005 39 4961-6. 

Enslein K, Gombar VK, Blake BW, Maibach HI, Hostynek JJ, Sigman CC et al. A quantitative structure-activity relationships model for the dermal sensitization guinea pig maximization assay. Food Chem Toxicol 1997 35 1091-8. 

Basak, S. C., Mills, D. Development of quantitative structure-activity relationship models for vapor pressure estimation using computed molecular descriptors. ARKIVOC 2005, 2005(x), 308-320. 

Benigni, R., Andreoli, C., Conti, L., Tafani, P., Cotta-Ramusino, M., Carere, A., Crebelli, R. Quantitative structure-activity relationship models correctly predict the toxic and aneuploidizing properties of halogenated methanes in Aspergillus nidulans. Mutagenesis 1993, 8, 301-305. 

Gombar, V.K., Polli, J.W., Humphreys, J.E., Wring, S.A. and Serabjit-Singh, C. S. (2004) Predicting P-glycoprotein substrates by a quantitative structure-activity relationship model, fournal... 

Quantitative Structure-Activity Relationship models are used increasingly in chemical data mining and combinatorial library design [5, 6]. For example, three-dimensional (3-D) stereoelectronic pharmacophore based on QSAR modeling was used recently to search the National Cancer Institute Repository of Small Molecules [7] to find new leads for inhibiting HIV type 1 reverse transcriptase at the nonnucleoside binding site [8]. A descriptor pharmacophore concept was introduced by us recently [9] on the basis of variable selection QSAR the descriptor pharmacophore is defined as a subset of... 

GaiUard, P., Carrupt, R A., Testa, B., and Schambel, R (1996) Binding of arylpiper-azines, (aryloxy)propanolamines and tetrahydropyridyl-indoles to the 5-HT1A receptor contribution of the molecular lipophilicity potential to three-dimensional quantitative structure-activity relationship models. J. Med. Chem. 39, 126-134. 

Burden, F. R., and Winkler, D. A. (2000) A quantitative structure-activity relationships model for the acute toxicity of substituted benzenes to Tetrahymena pyriformis using Bayesian-regularized neural networks. Chem. Res. Toxicol. 13,436-440. 

Gleeson, M.P., Waters, N.J., Paine, S.W. and Davis, A.M. (2006) In sdico human and rat Vss quantitative structure-activity relationship models. Journal of Medicinal Chemistry, 49, 1953-1963. 

Lampi, M.A., Gurska, J., Huang, X.D., Dixon, D.G. and Greenberg, B.M. (2007) A predictive quantitative structure-activity relationship model for the photoinduced toxicity of polycyclic aromatic hydrocarbons to Daphnia magna with the use of factors for photosensitization and photomodification. Environmental Toxicology and Chemistry/SETAC, 26, 406-415. 

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. 

Pripp, A. H., Isaksson, T., Stepaniak, L., and Sorhaug, T. (2004). Quantitative structure-activity relationship modeling of ACE-inhibitory peptides derived from milk proteins. 

Mekenyan, O., Walker, J.D. and Bradbury, S. (2003) Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals. Environ. Toxicol. Chem., 22 (8), 1844-1854. 

Quantitative structure-activity relationship models can be used to predict kinetic rate constants for compounds similar in chemical structure under UV /TiOz photocatalytic oxidation. In formulating the Hammett correlations, the descriptors, such as on s and o, proved to be successful in deriving equations for aromatic and aliphatic compounds respectively. For the case of aromatic compounds, the ores descriptor formulated better Hammett correlations than the om descriptor. 

Om A, Kim JH. 2008. A quantitative structure-activity relationship model for radical scavenging activity of flavonoids. J Med Food 11 29-37. 

OECD. OECD Principles for the Validation, for Regulatory Purposes, of (Quantitative) Structure-Activity Relationship Models. Paris, France, http //www.oecd.org/document/23/ 0,3343,en 2649 34379 33957015 l l l l,00.html... 

In particular for human toxicity, information shall be generated whenever possible by means other than vertebrate animal tests, through the use of alternative methods, for example, in vitro methods or qualitative or quantitative structure-activity relationship models or from information from structurally related substances (grouping or read-across). 

Organisation for Economic Co-operation and Development [OECD]. 2005a. OECD principles for the validation, for regulatory purposes, of (quantitative) structure-activity relationship models. http //www.oecd.Org/document/23/0,2340,en 2649 34365 33957015 l l l l,00.html (accessed December 15, 2005). 

Guha R (2008) On the interpretation and interpretability of quantitative structure-activity relationship models. J Comput Aided Mol Des 22(12) 857-871... 

Three-dimensional quantitative structure-activity relationship models... 

Franke, R., Gruska, A., Giuliani, A., and Benigni, R., Prediction of rodent carcinogenicity of aromatic amines a quantitative structure-activity relationships model, Carcinogenesis, 22, 1561-1571, 2001. 

A. Tropsha, Predictive QSAR (quantitative structure activity relationships) modeling.. In Comprehensive Medicinal Chemistry II., Y. C. Martin Ed., Elsevier, 2006, pp. 113-126. 

Cheng Z, Ren J, Li Y, et al. Establishment of a quantitative structure-activity relationship model for evaluating and predicting the protective potentials of phenolic antioxidants on lipid peroxidation. ] Pharm Sci 2003 92(3) 475-484. 

Hall, L.H., Dailey, R.S. and Kier, L.B. (1993a). Design of Molecules from Quantitative Structure-Activity Relationship Models. 3. Role of Higher Order Path Counts Path 3. J.Chem.Inf... 

In this chapter we provide a historical perspective of the development of the field of computational toxicology. Beginning from the similarity-based grouping of elements into the periodic table, the chapter presents a chronology of developments from the simple observations of qualitative relations between structure and toxicity through LFER (linear free energy related) and QSAR (quantitative structure activity relationship) models, to the current... 

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