Qsar Study Of Anti-ulcer Compounds Using Calculated Parameters

The biological activity measured experimentally for a series of molecules was used to create a QSAR model using the parameters calculated with the semi-empirical method AM1 and the molecular volumes. The statistical methods, such as partial least squares, pattern recognition techniques and principal component analysis, were used to work with a large amount of data and establish QSAR. Cross-validation was used to test the predictive capability of the model. The analysis of the data allows one to draw some conclusions about the importance of some molecular parameters. The results can provide information about how to model better drugs. © 2001 Elsevier Science B.V.539245251Lipinski, C.A., LaMattina, J.L., Oates, P.J., (1986) J. Med. Chem., 29, pp. 2154-2163Holt, W.F., Murphy, W.R., LaMattina, J.L., (1987) Gastroenterology, 92, p. 1439Guadagnin, P.H., Bruns, R.E., (1996) Química Nova, 19, pp. 148-151Chirlian, L.E., Francl, M.M., (1987) J. Comput. Chem., 8, pp. 894-905Breneman, C.M., Wiberg, K.B., (1990) J. Comput. Chem., 11, pp. 361-373Karelson, M., Lobanov, V.S., (1996) Chem. Rev., 96, pp. 1027-1043Gaudio, A.C., Takahata, Y., (1992) Comput. Chem., 16, pp. 277-284Martens, H., Naes, T., (1989) Multivariate Calibration, , Wiley, New York(1996) PIROUETTE Multivariate Data Analysis for IBM, V.2.0, , Infometrix, Seattle, WAEaton, J.W., Octave 2.0.13: a high level language for numerical computation, , ftp://ftp.chem.wisc.edu/pub/octaveSchimidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Montgomery, J.A., (1993) J. Comput. Chem., 14, pp. 1347-1363. , http://www.msg.ameslab.gov/gamess/gamess.htm