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教授 博士生导师 硕士生导师
所在单位:
湘雅药学院
职务:
院长
办公地点:
长沙市岳麓区桐梓坡路172号湘雅医学院后栋449
联系方式:
oriental-cds@163.com
主要任职:
人工智能药学交叉研究中心主任
学科:
药学
化学
计算机科学与技术
论文成果
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论文成果
[141]A novel tree kernel partial least squares for modeling the structure–activity relationship[J].Journal of Chemometrics, 2013, 27 (3-4) : 43-49.
[142]Identification of terpenoids from Ephedra combining with accurate mass and in-silico retention indices[J].Talanta, 2013, 103: 116-122.
[143]A novel tree kernel support vector machine classifier for modeling the relationship between bioactivity and molecular descriptors[J].Chemometrics and Intelligent Laboratory Systems, 2013, 120: 71-76.
[144]A perspective demonstration on the importance of variable selection in inverse calibration for complex analytical systems[J].Analyst, 2013, 138 (21) : 6412-6421.
[145]QSRR Study on Flavor Compounds of Diverse Structures on Different Columns with the Help of New Chemometric Methods[J].Chromatographia, 2012, 76: 241–253.
[146]Tree-based ensemble methods and their applications in analytical chemistry[J].TrAC Trends in Analytical Chemistry, 2012, 40: 158-167.
[147]Human Plasma Metabolic Profiles of Coronary Heart Disease by Gas Chromatography-Mass Spectrometry with Monte Carlo Tree Approach[J].Analytical Letters, 2012, 45 (15) : 2185-2197.
[148]Large-scale prediction of drug-target interactions using protein sequences and drug topological structures[J].Analytica Chimica Acta, 2012, 752: 1-10.
[149]Analysis of Essential Oils and Fatty Acids from Platycodi Radix using Chemometric Methods and Retention Indices[J].Journal of Chromatographic Science, 2012, 51 (4) : 318-30.
[150]GC–MS based serum metabolomic analysis of isoflurane-induced postoperative cognitive dysfunctional rats: biomarker screening and insight into possible pathogenesis[J].Chromatographia, 2012, 75 (13-14) : 799-808.
[151]Using core hydrophobicity to identify phosphorylation sites of human G protein-coupled receptors[J].Biochimie, 2012, 94 (8) : 1697-1704.
[152]Neutral losses: A type of important variables in prediction of branching degree for acyclic alkenes from mass spectra[J].Analytica chimica acta, 2012, 720: 16-21.
[153]Kernel< i> k</i>-nearest neighbor algorithm as a flexible SAR modeling tool[J].Chemometrics and Intelligent Laboratory Systems, 2012, 114: 19-23.
[154]Comparison of quantitative structure–retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds[J].Journal of Chromatography A, 2012, 1223: 118-125.
[155]Model-population analysis and its applications in chemical and biological modeling[J].TrAC Trends in Analytical Chemistry, 2012, 38: 154-162.
[156]Computer‐aided prediction of toxicity with substructure pattern and random forest[J].Journal of Chemometrics, 2012, 26 (1) : 7-15.
[157]Investigation of chemical components variation in maxing shigan decoction by HPLC-DAD[J].Journal of liquid chromatography & related technologies, 2012, 35 (19) : 2777-2794.
[158]A novel kernel Fisher discriminant analysis: Constructing informative kernel by decision tree ensemble for metabolomics data analysis[J].Analytica chimica acta, 2011, 706 (1) : 97-104.
[159]Resolving co-eluting chromatographic patterns by means of dissimilarity analysis in iterative target transformation factor analysis[J].Journal of Chromatography A, 2011, 1218 (40) : 7219-7225.
[160]RxnFinder: biochemical reaction search engines using molecular structures, molecular fragments and reaction similarity[J].Bioinformatics, 2011, 27 (17) : 2465-2467.
共180条 8/9
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