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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
[161]In silico toxicity prediction by support vector machine and SMILES representation-based string kernel[J].SAR and QSAR in Environmental Research, 2011, 23 (1-2) : 141-153.
[162]Exploring nonlinear relationships in chemical data using kernel-based methods[J].Chemometrics and Intelligent Laboratory Systems, 2011, 107 (1) : 106-115.
[163]In silico classification of human maximum recommended daily dose based on modified random forest and substructure fingerprint[J].Analytica chimica acta, 2011, 692 (1-2) : 50-56.
[164]Elastic net grouping variable selection combined with partial least squares regression (EN-PLSR) for the analysis of strongly multi-collinear spectroscopic data[J].Applied Spectroscopy, 2011, 65 (4) : 402-8.
[165]A new strategy of exploring metabolomics data using Monte Carlo tree[J].Analyst, 2011, 136 (5) : 947-954.
[166]Recipe for uncovering predictive genes using support vector machines based on model population analysis[J].IEEE/ACM Transactions on Computational Biology and Bioinformatics, 2011, 8 (6) : 1633-1641.
[167]Feature importance sampling‐based adaptive random forest as a useful tool to screen underlying lead compounds[J].Journal of Chemometrics, 2011, 25 (4) : 201-207.
[168]Combination of kernel PCA and linear support vector machine for modeling a nonlinear relationship between bioactivity and molecular descriptors[J].Journal of chemometrics, 2011, 25 (2) : 92-99.
[169]Toward better QSAR/QSPR modeling: simultaneous outlier detection and variable selection using distribution of model features[J].Journal of computer-aided molecular design, 2010, 25 (1) : 67-80.
[170]Automatic feature subset selection for decision tree-based ensemble methods in the prediction of bioactivity[J].Chemometrics and Intelligent Laboratory Systems, 2010, 103 (2) : 129-136.
[171]Recipe for revealing informative metabolites based on model population analysis[J].Metabolomics, 2010, 6 (3) : 353-361.
[172]Prediction of aqueous solubility of druglike organic compounds using partial least squares, back‐propagation network and support vector machine[J].Journal of chemometrics, 2010, 24 (9) : 584-595.
[173]Model population analysis for variable selection[J].Journal of Chemometrics, 2010, 24 (7‐8) : 418-423.
[174]Plasma metabolic fingerprinting of childhood obesity by GC/MS in conjunction with multivariate statistical analysis[J].Journal of pharmaceutical and biomedical analysis, 2010, 52 (2) : 265-272.
[175]Discovery of mass spectral characteristics and automatic identification of wax esters from gas chromatography mass spectrometry data[J].Journal of Chromatography A, 2010, 1217 (23) : 3695-3701.
[176]Metabolic alterations of impaired fasting glucose by GC/MS based plasma metabolic profiling combined with chemometrics[J].Metabolomics, 2010, 6 (2) : 303-311.
[177]A new strategy of outlier detection for QSAR/QSPR[J].Journal of computational chemistry, 2010, 31 (3) : 592-602.
[178]The boosting: A new idea of building models[J].Chemometrics and Intelligent Laboratory Systems, 2010, 100 (1) : 1-11.
[179]Key wavelengths screening using competitive adaptive reweighted sampling method for multivariate calibration[J].Analytica chimica acta, 2009, 648 (1) : 77-84.
[180]Optimization of Liensinine, Isoliensinine and Neferine Extraction from the Embryo of the Seed of Nelumbo nucifera GAERTN[J].Separation Science and Technology, 2008, 43 (14) : 3637-3651.
共180条 9/9
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