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- W1975218120 abstract "Comparative molecular field analysis (CoMFA) using partial least squares (PLS) is a popular method in 3D-QSAR studies. Although CoMFA has been of general use, it is suboptimal or even useless when nonlinear relationships are observed between field variables and biological activity. Quadratic PLS (QPLS) developed by Wold et al. is an extension of PLS to deal with nonlinear chemical data. In this paper, it is demonstrated that QPLS can be applicable to the 3D field variables in CoMFA. The structure-activity data of dihydrofolate reductase (DHFR) inhibitors were used as a test example. The resulting QPLS model gave high predictivity with only one component to explain the nonlinear relationships between the electrostatic field variables and inhibitory activity. The loading values of the QPLS model were plotted in 3D space and chemically reasonable contour maps were obtained in accordance with the previous multiple and non-linear regression (MLR) model." @default.
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- W1975218120 date "1997-01-01" @default.
- W1975218120 modified "2023-09-27" @default.
- W1975218120 title "Nonlinear CoMFA using QPLS as a Novel 3D-QSAR Approach" @default.
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- W1975218120 doi "https://doi.org/10.1002/qsar.19970160305" @default.
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