Magnetic field effect on chemical wave propagation from the Belousov-Zhabotinsky reaction.

Effects of magnetic field (maximum field, 4 and 93 T(2) m(-1)) on the propagation speed of a chemical wavefront from the Belousov-Zhabotinsky reaction were studied in a thin glass tube. The downward and upward speed and the horizontal one are, respectively affected significantly by vertical and horizontal magnetic fields. Observations of the wavefront shape in magnetic fields showed that the magnetic force-induced convection causes the observed effects.

Structure-activity relationships of anthraquinones on the suppression of DNA-binding activity of the aryl hydrocarbon receptor induced by 2,3,7,8-tetrachlorodibenzo-p-dioxin.

Anthraquinones are widely present in plant kingdom, and clinically used as laxatives. Environmental contaminants, dioxins, develop various adverse effects through transformation of a cytosolic aryl hydrocarbon receptor (AhR). We investigated the effects of 18 anthraquinones and 7 of their structurally related compounds on transformation of the AhR estimated by its DNA-binding activity in the cell-free system.

Enhancement of ordinal CoMFA by ridge logistic partial least squares.

Conventional comparative molecular field analysis (CoMFA) requires at least 3 orders of experimental data, such as IC 50 and K i, to obtain a good model, although practically there are many screening assays where biological activity is measured only by rating scale. To improve three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis, we developed in this study a modified ordinal classification-oriented CoMFA using partial-least-squares generalized linear regression and ridge estimation. The modified Logistic CoMFA was validated using a corticosteroid binding globulin receptor binding data set, a benchmark for 3D-QSAR, and an acetylcholine esterase inhibitor data set.

Application of partial least square on quantitative analysis of L-, D-, and DL-tartaric acid by terahertz absorption spectra.

Absorption spectra of polycrystalline L-, D-, and DL-tartaric acid have been measured by terahertz time domain spectroscopy (THz-TDS). Different absorption bands are observed for DL-tartaric acid and its enantiomers (L- and D-tartaric acid). This result shows that the THz-TDS can be used for distinguishing between DL-tartaric acid and enantiomers (L- and D-tartaric acid).

Ordinal classification using Comparative Molecular Field Analysis.

Comparative Molecular Field Analysis (CoMFA) is most widely used as one of the 3-dimensional QSAR (3D-QSAR) methods to identify the relationship between chemical structure and biological activity. Conventional CoMFA requires at least 3 orders of experimental data, such as IC50 and Ki, to obtain a good model, although practically there are many screening assays where biological activity is measured only by a rating scale. Hence, rating classification-oriented CoMFA coupled with ordinal logistic regression has been developed, and its predictive ability and 3D graphical analysis ability have been investigated.

Note in statistical treatment of medical and pharmaceutical data.

This study highlights the essential concept in the statistical treatment of medical and pharmaceutical data. To explain the concept, artificial data generated using random numbers was analyzed, and the importance of the confidence interval and distribution of data was shown. Sole use of the standard deviation (SD) is not considered appropriate from the viewpoint of clinical treatment, because many oversights occur.