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MeSH Review

Quantitative Structure-Activity Relationship

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Disease relevance of Quantitative Structure-Activity Relationship


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  • Considering the relevance of acetylcholinesterase inhibitors as potential agents for the treatment of the Alzheimer's disease, we have undertaken a comparative QSAR analysis aimed at individuating the physico-chemical properties governing the inhibitory activity of such compounds [6].

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Associations of Quantitative Structure-Activity Relationship with chemical compounds


Gene context of Quantitative Structure-Activity Relationship


Analytical, diagnostic and therapeutic context of Quantitative Structure-Activity Relationship


  1. Three-dimensional quantitative structure-activity relationship study on cyclic urea derivatives as HIV-1 protease inhibitors: application of comparative molecular field analysis. Debnath, A.K. J. Med. Chem. (1999) [Pubmed]
  2. Quantitative structure-selectivity relationships. Comparison of the inhibition of Escherichia coli and bovine liver dihydrofolate reductase by 5-(substituted-benzyl)-2,4-diaminopyrimidines. Dietrich, S.W., Blaney, J.M., Reynolds, M.A., Jow, P.Y., Hansch, C. J. Med. Chem. (1980) [Pubmed]
  3. Inhibition of Lactobacillus casei thymidylate synthetase by 5-substituted 2'-deoxyuridylates. Preliminary quantitative structure-activity relationship. Wataya, Y., Santi, D.V., Hansch, C. J. Med. Chem. (1977) [Pubmed]
  4. Design, synthesis, testing, and quantitative structure-activity relationship analysis of substituted salicylaldehyde Schiff bases of 1-amino-3-hydroxyguanidine tosylate as new antiviral agents against coronavirus. Wang, P.H., Keck, J.G., Lien, E.J., Lai, M.M. J. Med. Chem. (1990) [Pubmed]
  5. Comparative molecular field analysis of some clodronic acid esters. Björkroth, J.P., Pakkanen, T.A., Lindroos, J., Pohjala, E., Hanhijärvi, H., Laurén, L., Hannuniemi, R., Juhakoski, A., Kippo, K., Kleimola, T. J. Med. Chem. (1991) [Pubmed]
  6. A comparative QSAR analysis of acetylcholinesterase inhibitors currently studied for the treatment of Alzheimer's disease. Recanatini, M., Cavalli, A., Hansch, C. Chem. Biol. Interact. (1997) [Pubmed]
  7. Cyclooxygenase (COX) inhibitors: a comparative QSAR study. Garg, R., Kurup, A., Mekapati, S.B., Hansch, C. Chem. Rev. (2003) [Pubmed]
  8. Comparative QSAR: angiotensin II antagonists. Kurup, A., Garg, R., Carini, D.J., Hansch, C. Chem. Rev. (2001) [Pubmed]
  9. Comparative QSAR study of tyrosine kinase inhibitors. Kurup, A., Garg, R., Hansch, C. Chem. Rev. (2001) [Pubmed]
  10. The activation process of the alpha1B-adrenergic receptor: potential role of protonation and hydrophobicity of a highly conserved aspartate. Scheer, A., Fanelli, F., Costa, T., De Benedetti, P.G., Cotecchia, S. Proc. Natl. Acad. Sci. U.S.A. (1997) [Pubmed]
  11. Coronary vasoactivity of adenosine in the conscious dog. Olsson, R.A., Khouri, E.M., Bedynek, J.L., McLean, J. Circ. Res. (1979) [Pubmed]
  12. Quantitative structure-activity relationship studies using Gaussian processes. Burden, F.R. Journal of chemical information and computer sciences. (2001) [Pubmed]
  13. Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining. Medina-Franco, J.L., Golbraikh, A., Oloff, S., Castillo, R., Tropsha, A. J. Comput. Aided Mol. Des. (2005) [Pubmed]
  14. Joint QSAR analysis using the Free-Wilson approach and quantum chemical parameters. Wei, D.B., Zhang, A.Q., Han, S.K., Wang, L.S. SAR and QSAR in environmental research. (2001) [Pubmed]
  15. Classification of contaminants by mode of action based on in vitro assays. Nendza, M., Wenzel, A., Wienen, G. SAR and QSAR in environmental research. (1995) [Pubmed]
  16. QSAR for acetylcholinesterase inhibition and toxicity of two classes of phosphoramidothioates. Spassova, D.P., Singh, A.K. SAR and QSAR in environmental research. (2001) [Pubmed]
  17. Modeling the benzodiazepine receptor binding site by the general three-dimensional structure-directed quantitative structure-activity relationship method REMOTEDISC. Ghose, A.K., Crippen, G.M. Mol. Pharmacol. (1990) [Pubmed]
  18. Definition of an uptake pharmacophore of the serotonin transporter through 3D-QSAR analysis. Pratuangdejkul, J., Schneider, B., Jaudon, P., Rosilio, V., Baudoin, E., Loric, S., Conti, M., Launay, J.M., Manivet, P. Current medicinal chemistry. (2005) [Pubmed]
  19. The reaction of xanthine oxidase with aldehydic products of lipid peroxidation. Bounds, P.L., Winston, G.W. Free Radic. Biol. Med. (1991) [Pubmed]
  20. Electrophysiological characterization and modeling of the structure activity relationship of the human concentrative nucleoside transporter 3 (hCNT3). Hu, H., Endres, C.J., Chang, C., Umapathy, N.S., Lee, E.W., Fei, Y.J., Itagaki, S., Swaan, P.W., Ganapathy, V., Unadkat, J.D. Mol. Pharmacol. (2006) [Pubmed]
  21. Actinidin hydrolysis of substituted-phenyl hippurates: a quantitative structure-activity relationship and graphics comparison with hydrolysis by papain. Carotti, A., Hansch, C., Mueller, M.M., Blaney, J.M. J. Med. Chem. (1984) [Pubmed]
  22. Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: predictions across species. Tong, W., Perkins, R., Strelitz, R., Collantes, E.R., Keenan, S., Welsh, W.J., Branham, W.S., Sheehan, D.M. Environ. Health Perspect. (1997) [Pubmed]
  23. Binding studies and GRIND/ALMOND-based 3D QSAR analysis of benzothiazine type K(ATP)-channel openers. Carosati, E., Lemoine, H., Spogli, R., Grittner, D., Mannhold, R., Tabarrini, O., Sabatini, S., Cecchetti, V. Bioorg. Med. Chem. (2005) [Pubmed]
  24. 3D-QSAR study of bis-azaaromatic quaternary ammonium analogs at the blood-brain barrier choline transporter. Geldenhuys, W.J., Lockman, P.R., Nguyen, T.H., Van der Schyf, C.J., Crooks, P.A., Dwoskin, L.P., Allen, D.D. Bioorg. Med. Chem. (2005) [Pubmed]
  25. Effect of cholesterol on DMPC phospholipid membranes and QSAR model construction in membrane-interaction QSAR study through molecular dynamics simulation. Liu, J., Yang, L. Bioorg. Med. Chem. (2006) [Pubmed]
  26. QSAR study of quinolinediones with inhibitory activity of endothelium-dependent vasorelaxation by CoMSIA. Choo, H.Y., Choi, S., Ryu, C.K., Kim, H.J., Lee, I.Y., Paeb, A.N., Koh, H.Y. Bioorg. Med. Chem. (2003) [Pubmed]
  27. Chemical xenobiotics and mitochondrial autoantigens in primary biliary cirrhosis: identification of antibodies against a common environmental, cosmetic, and food additive, 2-octynoic acid. Amano, K., Leung, P.S., Rieger, R., Quan, C., Wang, X., Marik, J., Suen, Y.F., Kurth, M.J., Nantz, M.H., Ansari, A.A., Lam, K.S., Zeniya, M., Matsuura, E., Coppel, R.L., Gershwin, M.E. J. Immunol. (2005) [Pubmed]
  28. Antiaggregatory activity of hypoglycaemic sulphonylureas. Siluk, D., Kaliszan, R., Haber, P., Petrusewicz, J., Brzozowski, Z., Sut, G. Diabetologia (2002) [Pubmed]
  29. The influence of pH on antioxidant properties and the mechanism of antioxidant action of hydroxyflavones. Lemańska, K., Szymusiak, H., Tyrakowska, B., Zieliński, R., Soffers, A.E., Rietjens, I.M. Free Radic. Biol. Med. (2001) [Pubmed]
  30. The relation between the chemical structure of flavonoids and their estrogen-like activities. Vaya, J., Tamir, S. Current medicinal chemistry. (2004) [Pubmed]
  31. Quantitative structure-activity relationship of multidrug resistance reversal agents. Klopman, G., Shi, L.M., Ramu, A. Mol. Pharmacol. (1997) [Pubmed]
  32. Molecular determinants of substrate/inhibitor binding to the human and rabbit renal organic cation transporters hOCT2 and rbOCT2. Suhre, W.M., Ekins, S., Chang, C., Swaan, P.W., Wright, S.H. Mol. Pharmacol. (2005) [Pubmed]
  33. Inhibitory mode of 1,5-diarylpyrazole derivatives against cyclooxygenase-2 and cyclooxygenase-1: molecular docking and 3D QSAR analyses. Liu, H., Huang, X., Shen, J., Luo, X., Li, M., Xiong, B., Chen, G., Shen, J., Yang, Y., Jiang, H., Chen, K. J. Med. Chem. (2002) [Pubmed]
  34. QSAR models for binding of estrogenic compounds to estrogen receptor alpha and beta subtypes. Tong, W., Perkins, R., Xing, L., Welsh, W.J., Sheehan, D.M. Endocrinology (1997) [Pubmed]
  35. Receptor-guided alignment-based comparative 3D-QSAR studies of benzylidene malonitrile tyrphostins as EGFR and HER-2 kinase inhibitors. Kamath, S., Buolamwini, J.K. J. Med. Chem. (2003) [Pubmed]
  36. New p-methylsulfonamido phenylethylamine analogues as class III antiarrhythmic agents: design, synthesis, biological assay, and 3D-QSAR analysis. Liu, H., Ji, M., Luo, X., Shen, J., Huang, X., Hua, W., Jiang, H., Chen, K. J. Med. Chem. (2002) [Pubmed]
  37. Crystallography, quantitative structure-activity relationships, and molecular graphics in a comparative analysis of the inhibition of dihydrofolate reductase from chicken liver and Lactobacillus casei by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazine s. Hansch, C., Hathaway, B.A., Guo, Z.R., Selassie, C.D., Dietrich, S.W., Blaney, J.M., Langridge, R., Volz, K.W., Kaufman, B.T. J. Med. Chem. (1984) [Pubmed]
  38. Monocyclic human tachykinin NK-2 receptor antagonists as evolution of a potent bicyclic antagonist: QSAR and site-directed mutagenesis studies. Giolitti, A., Altamura, M., Bellucci, F., Giannotti, D., Meini, S., Patacchini, R., Rotondaro, L., Zappitelli, S., Maggi, C.A. J. Med. Chem. (2002) [Pubmed]
  39. 2D RNA-QSAR: assigning ACC oxidase family membership with stochastic molecular descriptors; isolation and prediction of a sequence from Psidium guajava L. González-Díaz, H., Agüero-Chapin, G., Varona-Santos, J., Molina, R., de la Riva, G., Uriarte, E. Bioorg. Med. Chem. Lett. (2005) [Pubmed]
  40. Reversed-phase thin-layer chromatography with different stationary phases in studies of quantitative structure-biological activity relationship of new antimycotic compounds. Rózylo, J.K., Zabiñska, A., Matysiak, J., Niewiadomy, A. Journal of AOAC International. (1999) [Pubmed]
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