Kimito Funatsu

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The nonlinear partial least squares (PLS) method is a nonlinear version of PLS. In this approach, a quadratic inner relation is used instead of the linear inner relation in PLS. Since the quadratic inner relation can be extended to a general form, it is said that the nonlinear PLS method has a high potential for nonlinear modelling. However, few(More)
The GAPLS (GA based PLS) program has been developed for variable selection in QSAR studies. The modified GA was employed to obtain a PLS model with high internal predictivity using a small number of variables. In order to show the performance of GAPLS for variable selection, the program was applied to the inhibitor activity of calcium channel antagonists.(More)
Comparative molecular field analysis (CoMFA) with partial least squares (PLS) is one of the most frequently used tools in three-dimensional quantitative structure-activity relationships (3D-QSAR) studies. Although many successful CoMFA applications have proved the value of this approach, there are some problems in its proper application. Especially, the(More)
Comparative molecular field analysis (CoMFA) has been widely used as a standard three dimensional quantitative structure-activity relationship (3D-QSAR) method. Although CoMFA is a useful technique, it does not always reflect real ligand-receptor interaction. Molecular interactions between the ligand and receptor are mainly occurred near the van der Waals(More)
Proteinprotein interaction (PPI) pockets in a hostguest protein system were predicted using an L-shaped partial least squares (LPLS) method. LPLS is an extension of standard PLS regression, where, in addition to response vector y and regressor matrix X, an extra data matrix Z is constructed which summarizes the background information on X. The regressor(More)
Novel approach to empirical retrosynthetic analysis of computer-assisted synthesis design is proposed using the KOSP (Knowledge base-Oriented system for Synthesis Planning) system. KOSP has four functions: (1) strategic site pattern perception, (2) precursor skeleton generation, (3) retrosyn-thetic scheme evaluation, and (4) retrosynthetic analysis(More)