Quantitative structure-activity relationship analyses

Cocchi, M., Menziani, M.C., Fanelli, F. and De Benedetti, P.G. (1995) Theoretical quantitative structure-activity relationship analysis of congeneric and non congeneric al-adrenoceptor antagonists a chemometric study. Journal of Molecular Structure (Theochem), 331, 79-93. 

T. (2006) A new strategy of high-speed screening and quantitative structure-activity relationship analysis to evaluate human ATP-binding cassette transporter ABCG2-drug interactions. Journal of Pharmacology... 

Shen, M., Letiran, A., Xiao, Y., Golbraikh, A., Kohn, H., Tropsha, A. Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods./. Med. Chem. 2002, 45, 2811-2823. 

Ekins, S., Bravi, G., Wikel, J. H., and Wrighton, S.A. (1999) Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates. J. Pharm. Exp. Ther. 291, 424-433. 

Afzelius, L., Zamora, I., Ridderstrom, M., Andersson, T. B., Karlen, A., and Masimirembwa, C. M. (2001) Competitive CYP2C9 inhibitors enzyme inhibition studies, protein homology modeling, and three-dimensional quantitative structure-activity relationship analysis. Mol. Pharmacol. 59, 909-919. 

Wang, Q. and Halpert, J. R. (2002) Combined three-dimensional quantitative structure-activity relationship analysis of cytochrome P450 2B6 substrates and protein homology modeling. Drug Metab. Dispos. 30, 86-95. 

Lewis, D. F., Sams, C., and Loizou, G. D. (2003) A quantitative structure-activity relationship analysis on a series of alkyl benzenes metabolized by human cytochrome P450 2E1. J. Biochem. Mol. Toxicol. 17, 47-52. 

Biegel, A., Gebauer, S., Brandsch, M., Neubert, K. and Thondorf I. (2006) Structural requirements for the substrates of the H+/peptide cotransporter PEPT2 determined by three-dimensional quantitative structure-activity relationship analysis. Journal of Medicinal Chemistry, 49, 4286-4296. 

Gas-liquid chromatography, use for quantitative structure-activity relationship analysis in olfaction, 101-102... 

Medina-Franco, J. L., Golbraikh, A., Oloff, S., Castillo, R., Tropsha, A. (2005) Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the nearest neighbor method and QSAR-based database mining. J Comput Aided Mol Des 19, 229-242. 

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. 

A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure-activity relationship analysis. 

Costantino, G., Macchiarulo, A., Camaio-ni, E., Pellicciari, R. Modeling of Poly(-ADP-ribose)polymerase (PARP) Inhibitors. Docking of Ligands and Quantitative Structure-Activity Relationship Analysis. J. Med. Chem. 2001, 44, 3786-3794. 

Romkes M, Piskorska-Pliszczynska J, Keys B, et al. 1987. Quantitative structure-activity relationships analysis of interactions of 2,3,7,8-tetrachlorodibenzo-p-dioxin and 2-substituted analogues with rats, mouse, guinea pig, and hamster cytosolic receptor. Cancer Res 47 5108-5111. 

Abraham MH, Hassanisadi M, Jalali-Heravi M et al. (2003) Draize rabbit eye test compatibility with eye irritation thresholds in humans a quantitative structure-activity relationship analysis. Toxicol Sci 76 384-391 Curren RD, Harbell JW (1998) In vitro alternatives for ocular irritation. Environ Health Perspect 106, Suppl 2 485M92 Draize JH, Woodard G, Calvery HO (1944) Methods for the study of irritation and toxicity of substances applied topically to the skin and mucous membranes. J Pharmacol Exp Ther 82 377-390... 

M. Pastor, G. Cruciani, K. A. Watson, A Strategy for the Incorporation of Water Molecules Present in a Ligand Binding Site into a Three-Dimensional Quantitative Structure-Activity Relationship Analysis, /. Med. Chem. 1997, 40, 4089-4102. 

The electronic properties of amino acid side chains are summarized in Table 3, and they represent a wide spectrum of measures. The NMR data are derived experimentally (37). The dipole (38), C mull, inductive, field, and resonance effects were derived from QM calculations (15). The VHSE5 (39) and Z3 (25) scales were developed for use in quantitative structure-activity relationship analysis of the biologic activity of natural and synthetic peptides. Both were derived from principal components analysis of assorted physico-chemical properties, which included NMR chemical shift data, electron-ion interaction potentials, charges, and isoelectric points. Therefore, these scales are composites rather than primary measures of electronic effects. The validity of these measures is indicated by their lack of overlap with hydrophobicity and steric parameters and by their ability to predict biologic activity of synthetic peptide analogs (25, 39). Finally, coefficients of electrostatic screening by amino acid side chains (ylocal and Ynon-local) were derived from an empirical data set (40), and they represent a composite of electronic effects. 

Albuquerque, M.G., Hopfinger, A.J., Barreiro, E.J. and de Alencastro, R.B. (1998). Four-Dimensional Quantitative Structure-Activity Relationship Analysis of a Series of Interphenylene 7-Qxabicycloheptane Qxazole Thromboxane A2 Receptor Antagonists. J.Chem.InfComput.ScL, 38,925-938. 

Aoyama, T, Suzuki, Y. and Ichikawa, H. (1990a). Neural Networks Applied to Quantitative Structure-Activity Relationships Analysis. J.Med.Chem., 33, 2583-2590. 

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