Article ID Journal Published Year Pages File Type
5375573 Chemical Physics 2009 10 Pages PDF
Abstract
We describe the use of wavelet-transformed quantum-chemical property fields for three-dimensional quantitative structure-activity relations (3D-QSARs) and compare this new ansatz with standard approaches like comparative molecular field approach (CoMFA) or comparative molecular similarity approach (CoMSIA) for datasets from the literature. The gain in CPU-time and memory through using the wavelet transformation permits evaluation of many QSAR models to find the optimum one, the inclusion of nonlinear terms in the PLS is trivial. The limiting factor is still the quantum-chemical calculation of property fields on dense grids, preferentially by density functional theory, for the set of molecules.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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