Kimito Funatsu

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MassBank is the first public repository of mass spectra of small chemical compounds for life sciences (<3000 Da). The database contains 605 electron-ionization mass spectrometry (EI-MS), 137 fast atom bombardment MS and 9276 electrospray ionization (ESI)-MS(n) data of 2337 authentic compounds of metabolites, 11 545 EI-MS and 834 other-MS data of 10,286(More)
Eighty-nine synthetic substrates for elastase enzyme and its activities (log 1/Km, log kcat, and log Kcat/Km) are treated using partial least squares (PLS) and quadratic partial least squares (QPLS). Chemical features of synthetic substrates are described using principal properties (PPs). By using the QPLS method, we obtain the nonlinear model equations for(More)
In quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR), there is a considerable interest in support vector machine (SVM) and support vector regression (SVR) for data modeling. SVM and SVR have a high performance for classification and regression rates, but their chemical interpretations are not(More)
Novel approach to empirical retrosynthetic analysis of computerassisted synthesis design is proposed using the KOSP (Knowledge baseOriented system for Synthesis Planning) system. KOSP has four functions: (1) strategic site pattern perception, (2) precursor skeleton generation, (3) retrosynthetic scheme evaluation, and (4) retrosynthetic analysis(More)
A spherical self-organizing map (SSOM) was applied for mapping the molecular surface of a protein structure on a spherical structure. The active site of the X-ray crystal structure of β2 receptor protein was used for this purpose. After mapping the molecular surface points and assigning the associated molecular electrostatic potential (MEP) values, the(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)
Quantitative structure-activity relationship (QSAR) studies based on chemometric techniques are reviewed. Partial least squares (PLS) is introduced as a novel robust method to replace classical methods such as multiple linear regression (MLR). Advantages of PLS compared to MLR are illustrated with typical applications. Genetic algorithm (GA) is a novel(More)