Yuhong Xiang

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The three-dimensional quantitative structure-activity relationship (3D-QSAR) has been studied on 90 hallucinogenic phenylalkylamines by the comparative molecular field analysis (CoMFA). Two conformations were compared during the modeling. Conformation I referred to the amino group close to ring position 6 and conformation II related to the amino group trans(More)
A new application of emphatic orthogonal signal correction (EOSC) for baseline correction of near infrared spectra from reflectance measurements of tissue sections is introduced. EOSC was evaluated and compared with principal component orthogonal signal correction (PC-OSC) by using support vector machine (SVM) classifiers. In addition, some exemplary(More)
The metabotropic glutamate subtype 1 (mGluR1), a member of the metabotropic glutamate receptors, is a therapeutic target for neurological disorders. However, due to the lower subtype selectivity of mGluR1 orthosteric compounds, a new targeted strategy, known as allosteric modulators research, is needed for the treatment of mGluR1-related diseases. Recently,(More)
OBJECTIVE The feasibility of early diagnosis of endometrial carcinoma was studied by least squares support vector machines (LS-SVM) and fuzzy rule-building expert system (FuRES) that classified near infrared (NIR) spectra of tissues. METHODS NIR spectra of 77 specimens of endometrium were collected. The spectra were pretreated by principal component(More)
One pharmacophore model and three quantitative structure-activity relationship models were developed on a series of benzimidazole and imidazole inhibitors of histone deacetylase 2. The goodness of hit score value of the best pharmacophore model was 0.756, which indicated that it is reliable to be used for virtual screening. The built pharmacophore model was(More)
Endothelin-1 receptors (ETAR and ETBR) act as a pivotal regulator in the biological effects of ET-1 and represent a potential drug target for the treatment of multiple cardiovascular diseases. The purpose of the study is to discover dual ETA/ETB receptor antagonists from traditional Chinese herbs. Ligand- and structure-based virtual screening was performed(More)
P2Y1 receptor (P2Y1R), which belongs to G protein-coupled receptors (GPCRs), is an important target in ADP-induced platelet aggregation. The crystal structure of P2Y1R has been solved recently, which revealed orthosteric and allosteric ligand-binding sites with the details of ligand-protein binding modes. And it suggests that P2Y1R antagonists, which(More)
Several signal preprocessing methods used to correct near-infrared (NIR) spectra of different endometrial tissue sections have been evaluated in this paper. The real tissues sections of normal, hyperplasia, and malignant samples were used. To extract useful information and to remove the interference and background, some preprocessing methods have been(More)