Comparative QSAR

Comparative QSAR is a field currently under development by several groups. Large databases of known QSAR and 3D QSAR results have been compiled. Such a database can be used for more than simply obtaining literature citations. The analysis of multiple results for the same or similar systems can yield a general understanding of the related chemistry as well as providing a good comparison of techniques. 

QSPR and QSAR are useful techniques for predicting properties that would be very dilficult to predict by any other method. This is a somewhat empirical or indirect calculation that ultimately limits the accuracy and amount of information which can be obtained. When other means of computational prediction are not available, these techniques are recommended for use. There are a variety of algorithms in use that are not equivalent. An examination of published results and tests of several techniques are recommended. 

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Comparative QSAR analysis of derivatives of heterocycles as nonsteroid ligands of estrogen receptors 99CRV723. 

Comparative QSAR Evaluation of Toxicological Properties of Chemicals Suggested... 

Basak, S. C., Gute, B. D., Lucic, B., Nikolic, S., Trinajstic, N. A comparative QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity. Comput. Chem. 2000, 24, 181-191. 

Hansch, G., Hoekman, D., Leo, A., Weininger, D., Selassie, C.D. Chem-bioinformatics comparative QSAR at the interface between chemistry and biology. Chem. Rev. 2002, 102, 783—812. 

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Verma, R.P., Hansch, C. and Selassie, C.D. (2007) Comparative QSAR studies on PAMPA/modified PAMPA for high throughput profiling of drug absorption potential with respect to Caco-2 cells and human intestinal absorption. Journal of Computer-Aided Molecular Design, 21, 3-22. 

Hansch, C., Hoekman, D., Gao, H. (1996) Comparative QSAR toward a deeper understanding of chemicobiological interactions. Chem Rev 96, 1045-1074. 

Medven, Z., H. Glisten, and A. Sabjic. 1996. Comparative QSAR study on hydroxyl radical reactivity with unsaturated hydrocarbons PLS versus MLR. J. Chemometrics 10 135-147. 

Schultz, T.W., Sinks, G.D. and Bearden, A.P. (1998) QSAR in aquatic toxicology a mechanism of action approach comparing toxic potency to Pimephales promelas, Tetrahymena pyriformis, and Vibrio fischeri, in J. Devillers (ed.), Comparative QSAR, Taylor Francis, New York, pp. 51-109. 

Karakoc, E., Sahinalp, S.C., and Cherkasov, A. (2006) Comparative QSAR- and fragments distribution analysis of drugs, druglikes, metabolic substances, and antimicrobial compounds. J. Chem. Inf. Model. 46,2167-2182. 

Hansch, C., Telzer, B.R. and Zhang, L., Comparative QSAR in toxicology examples from teratology and cancer-chemotherapy of aniline mustards, Crit. Rev. Toxicol., 25, 67-89, 1995b. 

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C. Hansch, H. Gao, andD. Hoekmanin J.Dev-illers, Ed., Comparative QSAR, Taylor Francis, Washington, DC, 1998, p. 285. 

Compadre, R.L.L., Byrd, C. and Compadre, C.M. (1998). Comparative QSAR and 3-D-QSAR Analysis of the Mutagenicity of Nitroaromatic Compounds. In Comparative QSAR (Devillers, J., ed.), Taylor Francis, Washington (DC), pp. 111-136. [R]... 

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Mandloi, M., Sikarwar, A., Sapre, N.S., Kamarkar, S. and Khadikar, P.V. (2000). A Comparative QSAR Study Using Wiener, Szeged, and Molecular Connectivity Indices. J.Chem.Inf Corn-put. ScL, 40,57-62. 

Medven, Z., Glisten, H. and Sabljic, A. (1996). Comparative QSAR Study on Hydroxyl Radical Reactivity with Unsaturated Hydrocarbons PLS versus MLR. J.Chemom., 10,135-147. 

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