DDI-CPI, a server that predicts drug–drug interactions through implementing the chemical–protein interactome

Drug–drug interactions (DDIs) may cause serious side-effects that draw great attention from both academia and industry. Since some DDIs are mediated by unexpected drug–human protein interactions, it is reasonable to analyze the chemical–protein interactome (CPI) profiles of the drugs to predict their DDIs. Here we introduce the DDI-CPI server, which can make real-time DDI predictions based only on molecular structure. When the user submits a molecule, the server will dock user's molecule across 611 human proteins, generating a CPI profile that can be used as a feature vector for the pre-constructed prediction model. It can suggest potential DDIs between the user's molecule and our library of 2515 drug molecules. In cross-validation and independent validation, the server achieved an AUC greater than 0.85. Additionally, by investigating the CPI profiles of predicted DDI, users can explore the PK/PD proteins that might be involved in a particular DDI. A 3D visualization of the drug-protein interaction will be provided as well. The DDI-CPI is freely accessible at http://cpi.bio-x.cn/ddi/

A Search for Double-peaked narrow emission line Galaxies and AGNs in the LAMOST DR1

LAMOST has released more than two million spectra, which provide the opportunity to search for double-peaked narrow emission line (NEL) galaxies and AGNs. The double-peaked narrow-line profiles can be well modeled by two velocity components, respectively blueshifted and redshifted with respect to the systemic recession velocity. This paper presents 20 double-peaked NEL galaxies and AGNs found from LAMOST DR1 using a search method based on multi-gaussian fit of the narrow emission lines. Among them, 10 have already been published by other authors, either listed as genuine double-peaked NEL objects or as asymmetric NEL objects, the remaining 10 being first discoveries. We discuss some possible origins for double-peaked narrow-line features, as interaction between jet and narrow line regions, interaction with companion galaxies and black hole binaries. Spatially resolved optical imaging and/or follow-up observations in other spectral bands are needed to further discuss the physical mechanisms at work.Comment: 17 pages, 5figures, 4 tables, accepted by RA

A Printed and Flexible NO2 Sensor Based on a Solid Polymer Electrolyte

Solid polymer electrolyte (SPE) is an important part of printed electrochemical gas sensors and are of value to electrochemical sensors. Here, a new type of SPE was prepared by dissolving a poly-vinylidene fluoride (PVDF) matrix in a 1-methyl-2-pyrrolidone (NMP) to immobilize 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM] [BF4]), which was then used in a new electrochemical amperometric nitrogen dioxide sensor. The SPE was coated on a single electrode and attached to the electrode to construct a simple two-layer structure. Nitrogen dioxide in the air was reduced on the working electrode at a bias voltage of −500 V. We controlled the components and process parameters separately for control experiments. The results show that the SPE based on [EMIM] [BF4], NMP, and PVDF coated on the electrode at a thickness of 1.25 mm with a 1:1:4 weight ratio under heat treatment conditions of 80°C for 2 min has the best sensitivity. The FTIR and XPS results indicated that SPE is prepared via physical miscibility. The SEM and XRD results showed that the sensitivity of the sensor is strongly dependent on the interconnected pore structure in SPE, and the pore structure is related to the synthesis ratio, morphology, and heat treatment mode of SPE. Moreover, the sensor sensitivity has a certain relationship with SPE conductivity. The reaction principle and cycle performance of the sensor were also studied

Origin of two types of rhyolites in the Tarim Large Igneous Province: Consequences of incubation and melting of a mantle plume

The Early Permian Tarim Large Igneous Province (LIP) in northwestern China contains a large area of silicic volcanics (similar to 48,000 km(2)) which are spatially and temporally associated with mafic-ultramafic rocks. In order to understand the behavior of crust above a mantle plume, selected rhyolitic samples are investigated in terms of U-Pb zircon dating, geochemical and isotopic analyses. The Tarim rhyolites have high A/CNK ratios (= molar Al2O3/CaO + Na2O + K2O), Fe#, Ga/Al ratios, concentrations of high field strength elements (HFSEs) such as Zr and Nb, and rare earth elements (REEs), along with high zircon saturation temperatures (872-940 degrees C), typical of aluminous A-type granitoids. Two contrasting rock types have been recognized. The low Nb-Ta type rhyolites are mainly associated with the first phase of the Tarim flood basalt magmatism at similar to 290 Ma. They are characterized by negative Nb-Ta anomalies, low epsilon(Nd)(t) and epsilon(Hf)(t) values, and high Sr-87/Sr-88(t) and delta(18) O-zircon values, consistent with a derivation from continental crustal source. The high Nb-Ta type rhyolites and their plutonic equivalents are associated with the second episode of Tarim magmatism (283-272 Ma). They are characterized by small negative to positive Nb-Ta anomalies, oceanic island basalt (0113)-like trace element ratios, low Sr-87/Sr-88(t) and high epsilon(Nd)(t) and epsilon(Hf)(t) values. These high Nb-Ta rhyolites are best interpreted as hybrid products of crystal fractionation of mafic magmas, coupled with crustal assimilation. The temporal and compositional evolution of the Tarim rhyolites reflects various extents of thermal and mass exchange between mantle-derived basaltic magma and crustal material above a mantle plume. When the plume head rises to the base of the Tarim craton, it first melts enriched components in the lithospheric mantle (similar to 290 Ma), part of which may have ponded near the crust-mantle boundary and induced crustal anatexis leading to the formation of the low Nb-Ta type rhyolites. At similar to 280 Ma, large magma chambers and plumbing systems were formed due to increasing magma supply rate during decompression melting of the mantle plume. This led to the formation of a mafic-ultramafic and felsic association of which the high Nb-Ta type rhyolites are a part. (C) 2014 Elsevier B.V. All right reservedGeochemistry & GeophysicsMineralogySCI(E)[email protected],SI59-7220

Automatic Determination of Stellar Atmospheric Parameters and Construction of Stellar Spectral Templates of the Guoshoujing Telescope (LAMOST)

A number of spectroscopic surveys have been carried out or are planned to study the origin of the Milky Way. Their exploitation requires reliable automated methods and softwares to measure the fundamental parameters of the stars. Adopting the ULySS package, we have tested the effect of different resolutions and signal-to-noise ratios (SNR) on the measurement of the stellar atmospheric parameters (effective temperature Teff, surface gravity log g, and metallicity [Fe/H]). We show that ULySS is reliable to determine these parameters with medium-resolution spectra (R~2000). Then, we applied the method to measure the parameters of 771 stars selected in the commissioning database of the Guoshoujing Telescope (GSJT). The results were compared with the SDSS/SEGUE Stellar Parameter Pipeline (SSPP), and we derived precisions of 167 K, 0.34 dex, and 0.16 dex for Teff, log g and [Fe/H] respectively. Furthermore, 120 of these stars are selected to construct the primary stellar spectra template library (Version 1.0) of GSJT, and will be deployed as basic ingredients for the GSJT automated parametrization pipeline.Comment: 23 pages, 15 figures, accepted by RA

The LAMOST Complete Spectroscopic Survey of Pointing Area (LaCoSSPAr) in the Southern Galactic Cap I. The Spectroscopic Redshift Catalog

We present a spectroscopic redshift catalog from the LAMOST Complete Spectroscopic Survey of Pointing Area (LaCoSSPAr) in the Southern Galactic Cap (SGC), which is designed to observe all sources (Galactic and extra-galactic) by using repeating observations with a limiting magnitude of $r=18.1~mag$ in two $20~deg^2$ fields. The project is mainly focusing on the completeness of LAMOST ExtraGAlactic Surveys (LEGAS) in the SGC, the deficiencies of source selection methods and the basic performance parameters of LAMOST telescope. In both fields, more than 95% of galaxies have been observed. A post-processing has been applied to LAMOST 1D spectrum to remove the majority of remaining sky background residuals. More than 10,000 spectra have been visually inspected to measure the redshift by using combinations of different emission/absorption features with uncertainty of $\sigma_{z}/(1+z)<0.001$. In total, there are 1528 redshifts (623 absorption and 905 emission line galaxies) in Field A and 1570 redshifts (569 absorption and 1001 emission line galaxies) in Field B have been measured. The results show that it is possible to derive redshift from low SNR galaxies with our post-processing and visual inspection. Our analysis also indicates that up to 1/4 of the input targets for a typical extra-galactic spectroscopic survey might be unreliable. The multi-wavelength data analysis shows that the majority of mid-infrared-detected absorption (91.3%) and emission line galaxies (93.3%) can be well separated by an empirical criterion of $W2-W3=2.4$. Meanwhile, a fainter sequence paralleled to the main population of galaxies has been witnessed both in $M_r$/$W2-W3$ and $M_*$/$W2-W3$ diagrams, which could be the population of luminous dwarf galaxies but contaminated by the edge-on/highly inclined galaxies ($\sim30\%$).Comment: 19 pages, 14 figures, 2 MRT, accepted by ApJ