Ab initio studies for the photodissociation mechanism of hydroxyacetone. - Yong Wu 002; Daiqian Xie; Ying Xue 001 (J. Comput. Chem., 2003)

Theoretical studies on the gas-phase pyrolysis of 2-phenoxycarboxylic acids: An ONIOM approach. - Ying Xue 001; Chun Ho Kang; Chan Kyung Kim; Ikchoon Lee (J. Comput. Chem., 2003)

A theoretical study of solvent effects on tautomerism and electronic absorption spectra of 3-hydroxy-2-mercaptopyridine and 2, 3-dihydroxypyridine. - Weizhong Yan; Ying Xue 001; Hua Zhu; Jun Zeng; Daiqian Xie (J. Comput. Chem., 2004)

Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents. - Ying Xue 001; Ze-Rong Li; Chun Wei Yap; Li Zhi Sun; Xin Chen; Yuzong Chen 002 (J. Chem. Inf. Model., 2004)

Prediction of P-Glycoprotein Substrates by a Support Vector Machine Approach. - Ying Xue 001; Chun Wei Yap; Li Zhi Sun; Zhi Wei Cao; J. F. Wang; Yuzong Chen 002 (J. Chem. Inf. Model., 2004)

MoViES: molecular vibrations evaluation server for analysis of fluctuational dynamics of proteins and nucleic acids. - Zhi Wei Cao; Ying Xue 001; Lianyi Han; B. Xie; H. Zhou; C. J. Zheng; Honghuang Lin; Yuzong Chen 002 (Nucleic Acids Res., 2004)

DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water. - Ying Xue 001; Chan Kyung Kim; Yong Guo; Daiqian Xie; Guosen Yan (J. Comput. Chem., 2005)

Effect of Selection of Molecular Descriptors on the Prediction of Blood-Brain Barrier Penetrating and Nonpenetrating Agents by Statistical Learning Methods. - Hu Li; Chun Wei Yap; Choong Yong Ung; Ying Xue 001; Zhi Wei Cao; Yuzong Chen 002 (J. Chem. Inf. Model., 2005)

Ab initio potential energy surface and predicted microwave spectra for ArOCS dimer and structures of ArnOCS (n = 2-14) clusters. - Hua Zhu; Yong Guo; Ying Xue 001; Daiqian Xie (J. Comput. Chem., 2006)

Theoretical study on the hydrolysis mechanism of N, N-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine: Water-assisted mechanism and cluster-continuum model. - Yong Wu 002; Lu Jin; Ying Xue 001; Daiqian Xie; Chan Kyung Kim; Yong Guo; Guosen Yan (J. Comput. Chem., 2008)

Computational studies on the dimers and the thermal dimerization of norbornadiene. - Yong Wu 002; Ying Xue 001; Chan Kyung Kim (J. Comput. Chem., 2008)

Evaluation of Virtual Screening Performance of Support Vector Machines Trained by Sparsely Distributed Active Compounds. - Xiao Hua Ma 003; R. Wang; S. Y. Yang; Z. R. Li; Ying Xue 001; Y. C. Wei; Boon Chuan Low; Yuzong Chen 002 (J. Chem. Inf. Model., 2008)

Prediction of antibacterial compounds by machine learning approaches. - Xue-Gang Yang; Duan Chen; Min Wang; Ying Xue 001; Yuzong Chen 002 (J. Comput. Chem., 2009)

Mechanisms of norbornadiene dimerization to Binor-S using cationic CoI, RhI, and IrI catalysts. - Yong Wu 002; Lu Jin; Ying Xue 001; Ik-Mo Lee; Chan Kyung Kim (J. Comput. Chem., 2010)

In silico prediction and screening of gamma-secretase inhibitors by molecular descriptors and machine learning methods. - Xue-Gang Yang; Wei Lv; Yuzong Chen 002; Ying Xue 001 (J. Comput. Chem., 2010)

Effect of training data size and noise level on support vector machines virtual screening of genotoxic compounds from large compound libraries. - Pankaj Kumar; Xiaohua Ma 003; Xianghui Liu; Jia Jia; Bu-Cong Han; Ying Xue 001; Ze-Rong Li; Sheng-Yong Yang; Yu-Quan Wei; Yuzong Chen 002 (J. Comput. Aided Mol. Des., 2011)

Reexamination of the π-bond strengths within H2C=XHn systems: A theoretical study. - Jun-Xian Chen; Chang Kon Kim; Hai Whang Lee; Ying Xue 001; Chan Kyung Kim (J. Comput. Chem., 2011)

Mechanism for the reaction of 2-naphthol with N-methyl-N-phenyl-hydrazine suggested by the density functional theory investigations. - Jie Ying Gao; Cheng Hua Zhang; Mei Ming Luo; Chan Kyung Kim; Wei Chu; Ying Xue 001 (J. Comput. Chem., 2012)

In silico prediction of spleen tyrosine kinase inhibitors using machine learning approaches and an optimized molecular descriptor subset generated by recursive feature elimination method. - Bing-Ke Li; Yong Cong; Xue-Gang Yang; Ying Xue 001; Yi-Zong Chen (Comput. Biol. Medicine, 2013)