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Journal of pharmaceutical Analysis 2012年第2期2卷 143-151页

作者： Qinhua Chen,Yuan Li,Zilin Chen Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (wuhan university),Ministry of Education,and wuhan university school of pharmaceutical sciences,wuhan,430071,China Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (wuhan university) Ministry of Education and Wuhan University School of Pharmaceutical Sciences Wuhan 430071 China

The qualitative and quantitative analysis of active constituents in Fructus Psoraleae is presented by high-performance liquid chromatography (HPLC) coupled with different *** of Fructus Psoraleae were examined by HPLC with ion trap mass spectrometry (IT-MS) and 18 major compounds of coumarins,benzofuran glycosides,flavonoids,and meroterpene were *** determination of four major constituents including bavachin,isobavachalcone,bavachinin,and bakuchiol was accomplished by HPLC with UV,MS,and electrochemical detection (ECD).These methods were evaluated for a number of validation characteristics (repeatability,LOD,calibration range,and recovery).ECD obtained a high sensitivity for analysis of the four components;MS provided a high selectivity and sensitivity for determination of bavachin,isobavachalcone,and bavachinin in negative-ion *** optimization of the methods,separation,*** quantification of the four components in Fructus Psoraleae were comprehensively tested by HPLC with UV,MS,and ECD.

关键词： HPLC-UV HPLC-MS HPLC-ECD Fructus Psoraleae Chinese medicine

Predicting Drug-Target Interaction Networks by Fusing Drug and Target Kernel Measures

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Predicting Drug-Target Interaction Networks by Fusing Drug a...

A Novel Kernel Fisher Discriminant Analysis:Constructing Informative Kernel by Decision Tree Ensemble for Metabolomics Data Analysis

中国化学会第28届学术年会

作者： Dong-Sheng Cao1 Jian-Hua Huang1 Jun Yan1 Nai-Ping Dong1 Qian-Nan Hu4 Shao Liu3 Qing-Song Xu2 Yi-Zeng Liang1 1Research center of modernization of traditional Chinese medicines Central South university Changsha 410083 P.R.China 2school of Mathematical sciences and Computing Technology Central South university Changsha 410083 P.R.China 3Xiangya Hospital Central South university Changsha 410008 P.R.China 4Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (wuhan university) Ministry of Education and wuhan university school of pharmaceutical sciences wuhan 430071 P.R.China Research center of modernization of traditional Chinese medicines Central South UniversityChangsha 410083 P.R. China Key Laboratory of Combinatorial Biosynthesis and Drug Discovery(Wuhan University)Ministry of Education and Wuhan University School of Pharmaceutical SciencesWuhan 430071 P.R.China Xiangya Hospital Central South University Changsha 410008 P. R. China School of Mathematical Sciences and Computing Technology Central South UniversityChangsha 410083 P.R.China

The identification of interactions between drugs and target proteins plays a key role in the process of genomic drug *** is both consuming and costly to determine drug-target interactions by experiments ***,there is an urgent need to develop new in silico prediction approaches capable of identifying these potential drug-target interactions in a timely manner.A key issue for predicting drug-target interactions is how to represent the interaction relationship between drugs and target proteins by using a certain numeric *** the work,we aim at addressing such an issue by using some basic properties of kernel *** means of different kernel representations,drug similarity can be represented by constructing a drug kernel matrix,and protein similarity a protein kernel *** interactions between drugs and target proteins are represented by some certain combination of drug kernel and target *** can be considered as a new interaction kernel representing complex interaction relationships between drugs and targets,strictly under the framework of basic kernel ***,we redesigned the question as a binary classification one by support vector machines （SVMs） with an interaction kernel as an *** classes of drug-target interaction networks in humans involving enzymes,ion channels,G-protein-coupled receptors （GPCRs） and nuclear receptors,are independently used for establishing predictive models using SVM as their operation engine,with each to predict the interactions between drugs and one of the four protein *** conclusion,the results demonstrate the ability of our proposed method to predict the drug-target interactions.

关键词： drug-target interaction data fusion molecular fingerprint networks genomic drug discovery kernel methods.

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A Novel Kernel Fisher Discriminant Analysis:Constructing Inf...

Genome-scale screening of drug-target associations relevant to Ki binding affinity using a chemogenomics approach

中国化学会第28届学术年会

作者： Dong-Sheng Cao1 Mao-Mao Zeng2 Jun Yan1 Jian-Hua Huang1 Qian-Nan Hu4 Qing-Song Xu3 Yi-Zeng Liang*1 1Research center of modernization of traditional Chinese medicines Central South university Changsha 410083 P.R.China 2State Key Laboratory of Food Science and Technology school of Food Science and Technology Jiangnan Univesity Wuxi 214122 P.R.China 3school of Mathematical sciences and Computing Technology Central South university Changsha 410083 P.R.China 4Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (wuhan university) Ministry of Education and wuhan university school of pharmaceutical sciences wuhan 430071 P.R.China Research center of modernization of traditional Chinese medicines Central South UniversityChangsha 410083 P. R. China State Key Laboratory of Food Science and Technology School of Food Science and Technology Jiangnan Univesity Wuxi 214122 P.R.China Research center of modernization of traditional Chinese medicines Central South UniversityChangsha 410083 P.R. China Key Laboratory of Combinatorial Biosynthesis and Drug Discovery(Wuhan University)Ministry of Education and Wuhan University School of Pharmaceutical SciencesWuhan 430071 P.R.China School of Mathematical Sciences and Computing Technology Central South UniversityChangsha 410083 P.R.China

Large amounts of data from high-throughput metabolomics experiments become commonly more and more complex,which brings an enormous amount of challenges to existing statistical *** there is a need to develop statistically efficient approach for mining the underlying metabolite information contained by metabolomics data under *** the work,we developed a novel kernel Fisher discriminant analysis （KFDA） algorithm by constructing an informative kernel based on decision tree *** constructed kernel can effectively encode the similarities of metabolomics samples between informative metabolites/biomarkers in specific parts of the measurement ***,informative metabolites or potential biomarkers can be successfully discovered by variable importance ranking in the process of building ***,KFDA can also deal with nonlinear relationship in the metabolomics data by such a kernel to some ***,two real metabolomics datasets together with a simulated data were used to demonstrate the performance of the proposed approach through the comparison of different approaches.

关键词： metabolomics kernel methods Fisher discriminant analysis (FDA) biomarker discovery decision tree classification and regression tree (CART)

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Genome-scale screening of drug-target associations relevant ...

β2 Adrenergic receptor on T lymphocytes and its clinical implications

中国化学会第28届学术年会

作者： Dong-Sheng Cao1 Zhe Deng2 Liu-Xia Zhang3 Guang-Hua Zhou3 Jian-Hua Huang1 Qian-Nan Hu2 Qing-Song Xu4 Yi-Zeng Liang1 1Research center of modernization of traditional Chinese medicines Central South university Changsha 410083 P.R.China 2Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (wuhan university) Ministry of Education and wuhan university school of pharmaceutical sciences wuhan 430071 P.R.China 3The 163th hospital of The Chinese People’s Liberation Army Changsha 410083 P.R.China 4school of Mathematical sciences and Computing Technology Central South university Changsha 410083 P.R.China Research center of modernization of traditional Chinese medicines Central South UniversityChangsha 410083 P.R. China Key Laboratory of Combinatorial Biosynthesis and Drug Discovery(Wuhan University)Ministry of Education and Wuhan University School of Pharmaceutical SciencesWuhan 430071 P.R.China The 163th hospital of The Chinese People''s Liberation ArmyChangsha 410083 P.R.China School of Mathematical Sciences and Computing Technology Central South UniversityChangsha 410083 P. R. China

The identification of interactions between drugs and target proteins plays a key role in the process of genomic drug discovery,especially for those with strong binding *** is both consuming and costly to determine drug-target interactions by experiments *** rapidly increasing amount of publicly available knowledge in biology and chemistry enables researchers to revisit drug-target interaction problems by the systematic integration and analysis of heterogeneous novel ***,we develop a chemogenomics framework which can accurately identify stronger drug-target interactions using only an unbiased set of general integrated *** forest （RF） is then employed to construct a predictive model which can accurately classify drug-target pairs with different thresholds of binding affinity in these ***,we find that the predictive features identified by the RF classifier reveal biologically relevant elements underlying in the mechanism of *** our RF is trained on experimental data,we also predict novel drug-target associations,and show that the putative drug-target pairs can be validated from public biological *** also reconstruct a drug-target interaction network with high predictive confidence drug-target *** a network provides further insights into drug-target ***,we developed a web-based server,called PreDPI-Ki,for predicting drug-target interactions with strong Ki binding affinity for drug *** addition to providing a high confidence list of drug-target associations for subsequent experimental investigation,these results contribute to our understanding of drug-target ***-Ki is freely available via:http://***/onlineplatform/dpi1

关键词： genomic drug discovery network analysis random forest chemogenomics drug-target interaction.

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Progress in Natural Science:Materials International 2009年第1期19卷 17-23页

作者： Xuelai Fan a,Yuedan Wang b,a Peking university,school of pharmaceutical sciences,Beijing 100083,China b Peking university,school of Basic Medical sciences,Beijing 100083,China [a]Peking university School of Pharmaceutical Sciences Beijing 100083 China [b]Peking University School of Basic Medical Sciences Beijing 100083 China

Sustained complex cross-talk between the immune system and the nervous system plays a vital role in retaining homeostasis in a healthy *** of the central regulatory mechanisms involved is the existence and functions of β2-adrenergic receptors(β2AR) on T *** article reviews research progress made recently,including the expression of adrenergic receptors on T lymphocytes,the structure and intracellular pathways of β2AR,the activation of β2AR by either endogenous or exogenous agonists,and the effect of β2AR stimulation on T cells which alters T cell proliferation,differentiation,cytokine production and T-helper-mediated antibody ***,we discuss the roles of β2AR played in the pathogenesis and treatment of autoimmune diseases.

关键词： Neuroimmunology β2-adrenergic receptor T cell Autoimmune

Rate of strong consistency of quasi maximum likelihood estimate in generalized linear models

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Science China Mathematics 2004年第6期47卷 882-893页

作者： YUE Li & CHEN Xiru school of Mathematics and Statistics, wuhan university, wuhan 430072, China Graduate school, Chinese Academy of sciences, Beijing 100039, China 1. school of Mathematics and Statistics Wuhan University 430072 Wuhan China 2. Graduate school Chinese Academy of Sciences 100039 Beijing China

Under the assumption that in the generalized linear model (GLM) the expectation of the response variable has a correct specification and some other smooth conditions, it is shown that with probability one the quasi-likelihood equation for the GLM has a solution when the sample size n is sufficiently large. The rate of this solution tending to the true value is determined. In an important special case, this rate is the same as specified in the LIL for iid partial sums and thus cannot be improved anymore.

关键词： quasi-likelihood function generalized linear models strong consistency

Kinetics of Protonolysis of o-Substituted Phenylmercuric Chlorides by HCl(NaI) in Ethanol

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Chinese Chemical Letters 1997年第4期8卷 319-322页

作者： Yu Lan WANG Yang Jie WU(school of pharmaceutical sciences, Beijing Medical university, Beijing, 100083)(Zhengzhou university, ZhengZhou, 450052) BEIJING MED UNIV SCH PHARMACEUT SCIBEIJING 100083PEOPLES R CHINA ZHENGZHOU UNIV ZHENGZHOU 450052PEOPLES R CHINA

The kinetics of protonolysis of o-substituted phenylmercuric chlorides, o-XC6H4HgCl (X = H, CH3, CH3O, C2H5O, CF3, COOC2H5, Cl, Br, F, NO2), by hydrochloric acid in the presence of sodium iodide as catalyst have been studied in ethanol. The reaction has been found to be second order overall, first order in each reactant. The rate constants k measured at the same temperature may be arranged in the following order: C2H5O > CH3O > CH3 > H > CO2C2H5 > F > Cl > Br > CF3 > NO2.

关键词： Kinetics of Protonolysis of o-Substituted Phenylmercuric Chlorides by HCl NaI in Ethanol

Wave Equations about Displacement, Velocity, Stress and Strain in FGM with Constituents Varied Continuously and Smoothly

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Journal of wuhan university of Technology(Materials Science) 2008年第5期23卷 767-769页

作者：左红心 school of sciences Wuhan University of Technology

The wave equations about displacement, velocity, stress and strain in functionally gradient material （FGM） with constituents varied continuously and smoothly were established. Four kinds of waves are of linear second-order partial differential equation of hyperbolic type and have the same characteristic curve at the plane of X,t. In general, the varying mode of stress is different from that of displacement and velocity at the front of wave. But in a special case that the product of density p and elastic modulus E of the material remains unchanged, the three wave equations have a similar expression and they have a similar varying mode in the front of wave.

关键词： FGM constituents varied wave equation comparison.

CHARACTERIZATION OF REGENERATED CELLULOSE MEMBRANES HYDROLYZED FROM CELLULOSE ACETATE

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Chinese Journal of Polymer Science 2002年第4期20卷 369-375页

作者： Yun Chen Xiao-peng Xiong Guang Yang Li-na Zhang Sen-lin Lei Hui Liang Electron Microscope Lab of Medical school, wuhan university wuhan 430072, China College of Chemistry and Molecular sciences, wuhan university, wuhan 430072, China wuhan Univ Coll Chem & Mol Sci Wuhan 430072 Peoples R China wuhan Univ Sch Med Electron Microscope Lab Wuhan 430072 Peoples R China

A series of cellulose acetate membranes were prepared by using formamide as additive, and then were hydrolyzed in 4 wt% aqueous NaOH solution for 8 h to obtain regenerated cellulose membranes. The dependence of degree of substitution, structure, porous properties, solubility and thermal stability on hydrolysis time was studied by chemical titration, Fourier transform infrared spectroscopy, scanning electron microscopy, wide-angle X-ray diffraction, and differential scanning calorimetry, respectively. The results indicated that the pore size of the regenerated cellulose membranes was slightly smaller than that of cellulose acetate membrane, while solvent-resistance, crystallinity and thermostability were significantly improved. This work provides a simple way to prepare the porous cellulose membranes, which not only kept the good pore characteristics of cellulose acetate membranes, but also possessed solvent-resistance, high crystallinity and thermostability. Therefore, the application range of cellulose acetate membranes can be expanded.

关键词： hydrolysis cellulose acetate thermal stability regenerated cellulose membrane pore size solvent-resistance SEM

A novel method of systematic error compensation for a position and orientation system

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Progress in Natural Science:Materials International 2008年第8期18卷 953-963页

作者： Xiuxiao Yuan* school of Remote Sensing and Information Engineering, wuhan university, wuhan 430079, China school of Remote Sensing and Information Engineering Wuhan University Wuhan 430079 China

A novel method is introduced for self-calibration and elimination of systematic errors for a position and orientation system (POS). The method uses a combined bundle block adjustment with POS data (named the POS-supported bundle block adjustment) without a calibration field. On the basis of delivering strict observation equations for POS data, the specific scheme of compensating the translation and drift systematic errors in a POS is given, and a prototype system WuCAPS is developed. The effects of eliminating POS systematic errors using the POS-supported bundle block adjustment for different ground control conditions are tested using two sets of actual aerial photos. The first set was taken over a flat region in the suburbs of the city of Yingkou in China and tested at a scale of 1:2500. The second set was taken over a high mountainous region in the desert region of Xinjiang in China and tested at a scale of 1:32,000. The empirical results verified that the POS systematic errors can be completely eliminated and the photo elements of exterior orientation obtained by the POS-supported bundle block adjustment can satisfy the requirements of aerial photogrammetric topographic mapping when four full ground control points (GCPs) are emplaced in the corners of the adjustment block for large-scale images of flat regions, but only one full GCP emplaced in the center of the adjustment block is needed for medium-small scale images of mountainous regions. This not only demonstrates the validity of the established mathematical model and the feasibility of the method proposed in this paper, but also avoids the use of a special calibration field. Therefore, it can simplify the existing POS operation rules and dramatically save on practical application costs, laying the theoretical foundation for widespread use of POS.

关键词： Position and orientation system (POS) Systematic error POS-supported bundle block adjustment Self-calibration Accuracy