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Statistical-learning methods have been developed for facilitating the prediction of pharmacokinetic and toxicological properties of chemical agents. These methods employ a variety of molecular descriptors to characterize structural and physicochemical properties of molecules. Some of these descriptors are specifically designed for the study of a particular(More)
P-glycoproteins (P-gp) actively transport a wide variety of chemicals out of cells and function as drug efflux pumps that mediate multidrug resistance and limit the efficacy of many drugs. Methods for facilitating early elimination of potential P-gp substrates are useful for facilitating new drug discovery. A computational ensemble pharmacophore model has(More)
Support vector machine (SVM) is introduced as a method for the classification of proteins into functionally distinguished classes. Studies are conducted on a number of protein classes including RNA-binding proteins; protein homodimers, proteins responsible for drug absorption, proteins involved in drug distribution and excretion, and drug metabolizing(More)
Melatonin (MLT), a biogenic indoleamine and neuromodulator produced by the pineal gland, is known to activate T helper cells by means of direct binding to melatonin receptors on both Th1 and Th2 cells. The present in vivo study aimed to investigate the effect of exogenously administered MLT on the hemopoietic and immune cell populations of the bone marrow(More)
Drug absorption, distribution, metabolism and excretion (ADME) often involve interaction of a drug with specific proteins. Knowledge about these ADME-associated proteins is important in facilitating the study of the molecular mechanism of disposition and individual response as well as therapeutic action of drugs. It is also useful in the development and(More)
A method is described that permits the selection of spontaneously transformed mammary epithelial colonies from an untransformed mouse mammary epithelial cell line, NMuMG, and utilizes a long-term anchorage-independent growth of the transformants on soft agarose. These transformed cells (NMuMG-ST) are shown to be distinguishable from the untransformed cells(More)
Based on DFT + U and Berry curvature calculations, we study the electronic structures and topological properties of 3d transition metal (TM) atom (from Ti to Co) adsorbed germanene (TM-germanene). We find that valley-polarized anomalous Hall effect (VAHE) can be realized in germanene by adsorbing Cr, Mn, or Co atoms on its surface. A finite valley Hall(More)
Applying two-dimensional monolayer materials in nanoelectronics and spintronics is hindered by a lack of ordered and separately distributed spin structures. We investigate the electronic and magnetic properties of one-dimensional zigzag and armchair 3d transition metal (TM) nanowires on graphyne (GY), using density functional theory plus Hubbard U (DFT +(More)
The structures and surface work functions of graphanes with five fundamental configurations are systematically studied with the density functional theory. We find that, from the point of view of energy, hydrogenated graphene prefer forming the chair graphane than the other ones. The work function and layer thickness of the five structures vary with the(More)
The structures, stability and electronic properties of some novel two- or four-segments BN/C nanotubes are systematically investigated using the density functional theory based first-principle calculations. Our calculations reveal that the structures, stability and electronic properties of these hybridized nanotubes are dependent on their diameters,(More)
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