Qian-Nan Hu, Zhe Deng, Weizhong Tu, Xiaoyan Yang, Zhibin Meng, Zixin Deng and Juan Liu. VNP: Interactive Visual Network Pharmacology of Diseases, Targets and Drugs. CPT: Pharmacometrics & Systems PharmacologyJournal Link , 2014, 3, e105. Pubmed Link: 24622768


Jinmei Zhu, Chunfeng Wu, Xiaobing Li, Guisheng Wu, Shan Xie, Qian-Nan Hu, Zixin Deng, Micheal X. Zhu, Huairong Luo, Xuechuan Hong. Synthesis, biological evaluation and molecular modeling of substituted 2- butyryliocholine aminobenzimidazoles as new dual inhibitors of acetylchlinesterase and butyrylcholinesterase. Bioorganic & Medicinal Chemistry, 2013, 21(14):4218-4224. Pubmed Link: 23719283

Dong-Sheng Cao, Qing-Song Xu, Qian-Nan Hu, Yi-Zeng Liang. ChemoPy: freely available python package for computational biology and chemoinformatics. Bioinformatics. 2013 Mar 1. Pubmed Link: 23493324

Dong-Sheng Cao,Yi-Zeng Liang,Zhe Deng,Qian-Nan Hu,Min He,Qing-Song Xu,Guang-Hua Zhou,Liu-Xia Zhang,Zi-xin Deng,Shao Liu. Genome-Scale Screening of Drug-Target Associations Relevant to Ki Using a Chemogenomics Approach. PLoS One. PLoS Link Pubmed Link: 23577055

Online Server


Qian-Nan Hu, Hui Zhu, Xiaobing Li, Manman Zhang, Zhe Deng, Xiaoyan Yang and Zixin Deng. Assignment of EC Numbers to Enzymatic Reactions with Reaction Difference Fingerprints. PLoS One. 2012;7(12):e52901. doi: 10.1371/journal.pone.0052901. Pubmed Link: 23285222
Online Server

Dong-Sheng Cao, Shao Liu, Qing-Song Xu, Hong-Mei Lu, Jian-Hua Huang, Qian-Nan Hu, Yi-Zeng Liang. Large-scale prediction of drug-target interactions using protein sequences and drug topological structures. Anal Chim Acta. 2012 Nov 8;752:1-10.Pubmed Link: 23101647
Online Server

Dong-Sheng Cao, Jian-Hua Huang, Jun Yan, Liang-Xiao Zhang, Qian-Nan Hu, Qing-Song Xu, Yi-Zeng Liang. Kernel k-nearest neighbor algorithm as a flexible SAR modeling tool. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2012, 114, 19-23. Journal Link:

Jian-Hua Huang, Dong-Sheng Cao, Jun Yan, Qing-Song Xu, Qian-Nan Hu, Yi-Zeng Liang. Using core hydrophobicity to identify phosphorylation sites of human G protein-coupled receptors. Biochimie. 2012 Aug;94(8):1697-704.Pubmed Link: 22503742

Cao DS, Zhao JC, Yang YN, Zhao CX, Yan J, Liu S, Hu QN, Xu QS, Liang YZ. In silico toxicity prediction by support vector machine and SMILES representation-based string kernel. SAR QSAR Environ Res. 2012 Jan;23(1-2):141-53.Pubmed Link: 22224501

Dong-Sheng Cao, Yan-Ning Yang, Jian-Chao Zhao, Jun Yan, Shao Liu, Qian-Nan Hu, Qing-Song Xu, Yi-Zend Liang. Computer-aided prediction of toxicity with substructure pattern and random forest. JOURNAL OF CHEMOMETRICS, 2012, 26(1-2), 7–15. Journal Link: 21157593


Dong-Sheng Cao, Mao-Mao Zeng, Lun-Zhao Yi, Bing Wang, Qing-Song Xu, Qian-Nan Hu, Liang-Xiao Zhang, Hong-Mei Lu, Yi-Zeng Liang. A novel kernel Fisher discriminant analysis: constructing informative kernel by decision tree ensemble for metabolomics data analysis. Anal Chim Acta. 2011 Nov 7;706(1):97-104. Pubmed Link: 21995915

Qian-Nan Hu, Zhe Deng, Huanan Hu, Dong-Sheng Cao, Yi-Zeng Liang. RxnFinder: Biochemical Reaction Search Engines Using Molecular Structures, Molecular Fragments, and Reaction Similarity. Bioinformatics, 2011 Sep 1;27(17):2465-7. Pubmed Link: 21752802

Dong-Sheng Cao, Qian-Nan Hu, Qing-Song Xu, Yan-Ning Yang, Jian-Chao Zhao, Hong-Mei Lu, Liang-Xiao Zhang, Yi-Zeng Liang. In silico classification of human maximum recommended daily dose based on modified random forest and substructure fingerprint. Analytica Chimica Acta, 2011, 692, 50-56. Pubmed Link: 21501711

Dong-Sheng Cao, Bing Wang, Mao-Mao Zeng, Yi-Zeng Liang, Qing-Song Xu, Liang-Xiao Zhang, Hong-Dong Li, Qian-Nan Hu. A new strategy of exploring metabolomics data using Monte Carlo tree. Analyst. 2011, 136(5):947-54. Pubmed Link: 21157593

Dong-Sheng Cao, Yi-Zeng Liang, Qing-Song Xu, Qian-Nan Hu, Liang-Xiao Zhang, Guang-Hui Fu. Exploring nonlinear relationships in chemical data using kernel-based methods. Chemometrics and Intelligent Laboratory Systems 2011, 107(1), 106-115. Journal Link: 21157593

Dong-Sheng Cao, Yi-Zeng Liang, Qing-Song Xu, Liang-Xiao Zhang, Qian-Nan Hu and Hong-Dong Li. Feature importance sampling-based adaptive random forest as a useful tool to screen underlying lead compounds. Journal of Chemometrics, 2011, 25(4), 201–207. Journal Link: 21157593

Peer-reviewed Publications Published before Being a PI at Wuhan Univeristy.

Emrin Zitha-Bovens, Peter Maas, Dick Wife, Johan Tijhuis, Qian-Nan Hu, Thomas Kleinöder, Johann Gasteiger. COMDECOM: Predicting the Lifetime of Screening Compounds in DMSO Solution. Journal of Biomolecular Screening. 2009, 14, 557-565. Pubmed Link: 19483143 Journal Link

Qian-Nan Hu, Yi-Zeng Liang., Xu, Q. S., Fang, K. T., Peng, X. L. and Yin, H. Structural Features within Degree Distributions of Topological Graphs. J. Math. Chem., 2005, 37 (1), 37-56. Citation Link

Xiao-Ling Peng, Qian-Nan Hu, Yi-Zeng Liang. Variable Selection via Nonconcave Penalty Function in Structure-Boiling Points Correlations. J. Mol. Str.: THEOCHEM, 2005, 714 (2-3), 235-242. Citation Link

Shansheng Yang, Wencong Lu, Nianyi Chen, Qian-Nan Hu. Support vector regression based QSPR for the prediction of some physicochemical properties of alkyl benzenes. Journal of Molecular Structure: THEOCHEM. 2005, 719(1-3), 119-127. Citation Link

Ya-Li Wang, Yi-Zeng Liang, Ben-Mei Chen, Bo-Yan Li, Qian-Nan Hu. LC-DAD-APCI-MS-based screening and analysis of the absorption and metabolite components in plasma from a rabbit administered an oral solution of danggui. Analytical and Bioanalytical Chemistry 2005, 383 (2), 247-254. Pubmed Link: 16132135

Qian-Nan Hu, Yi-Zeng Liang, Hong Yin, Xiao-Ling Peng, Kai-Tai Fang. Structure Interpretation of Topological Index (2) Molecular Connectivity Index, Kappa Index and E-State Index. J. Chem. Inf. Comput. Sci. 2004, 44, 1193-1201. Pubmed Link: 15272826

Xiao-Ling Peng, , Kai-Tai Fang, Qian-Nan Hu, Yi-Zeng Liang. Impersonality of the Connectivity Index and Recomposition of Topological Indices According to Different Properties. Molecule, 2004, 9, 1089-1099. Pubmed Link: 18007506

Qian-Nan Hu, Yi-Zeng Liang, Xiao-Ling Peng, Hong Yin, Kai-Tai Fang. Structure Interpretation of Topological Index (1) External Factor Variable Connectivity Index. J. Chem. Inf. Comput. Sci. 2004, 44, 437-446. Pubmed Link: 15032523

Qian-Nan Hu, Yi-Zeng Liang, Feng-Liang Ren. Molecular Graph Center, A Novel Approach to Locate the Center of a Molecule and a New Centric Index. J. Mol. Str.: THEOCHEM. 2003, 635/1-3, 105-113. Citation Link

Huang, L. F., Liang, Y. Z., Guo, F. Q., Qian-Nan Hu, Chen, B. M. Rapid simultaneous determination of arginine and methylated arginines in human urine by high-performance liquid chromatographymass spectrometry. Anal. Chem. Acta. 2003, 487, 145-153. Citation Link

Qian-Nan Hu, Yi-Zeng Liang, Ya-Li Wang, Cheng-Jian Xu, Zhong-Da Zeng, Kai-Tai Fang, Xiao-Ling Peng, Yin Hong. External Factor Variable Connectivity Index. J. Chem. Inf. Comput. Sci. 2003, 43, 773-778. Pubmed Link: 12767135

Peer-reviewed Publications in Chinese:
Ju-Wen Shen, Qian-Nan Hu, Yi-Zeng Liang. Application of Subspace Comparison Method in Studying the Relationship between Topological Block Variables and Variable Selection. Chemical Journal of Chinese Universities. (in Chinese). 2005, 26(1), 39-54. Citation Link

C. X. Zhao, Yi-Zeng Liang, Qian-Nan Hu. The recent progress on the qualification methods by GC retention index. Chinese J. Anal. Chem. (in Chinese), 2005, 33(5), 715-721. Citation Link

Liu, Wei, Qian-Nan Hu, Yi-Zeng Liang. Application of Chemical Markup Language (CML) in QSAR/QSPR Research. Computers and Applied Chemistry. (in Chinese). 2004, 4, 521-524.

Yun, D., Yi-Zeng Liang, Xu, C.. J. Qian-Nan Hu, Liang, J, H. Application of orthogonal computation of block variables and canonical correlation analysis in Mass spectral classification of saturated alcohol and ether. Chinese Journal of Applied Chemistry. (in Chinese). 2004, 21 (3), 223-226.

Qian-Nan Hu, Yi-Zeng Liang, Ya-Li Wang, Fang-Qiu Guo, Lan-Fang Huang. The basic principles of heuristic queue notation (H.Q.N.) and its applications in calculation of matrix and topological index for topological graphs. Computers and Applied Chemistry. (in Chinese). 2003, 20, 386-390.

XIANG Zheng, Yi-Zeng Liang, Qian-Nan Hu. Study on Topological Index of Methylalkane Structures and Chromatographic Retention Index. Chromatography. (in Chinese). 2005, 23(2), 117-122.

Others 2010:
Qian-Nan Hu, Yi-Zeng Liang. The branch number of a topological graph. Internet Electronic Journal of Molecular Design. 2004: 3(6), 335-349.

Qian-Nan Hu, Yi-Zeng Liang, Xiao-Ling Peng, Hong Yin, Zhu L. Application of Orthogonal Block Variables and Canonical Correlation Analysis in Modeling Pharmacological Activity of Alkaloids from Plant Medicines. J. Data Sci. 2003, 1(4), 405-423.

Qian-Nan Hu, Yi-Zeng Liang, Fang, K. T. The Matrix Expression, Topological Index and Atomic Attribute of Molecular Topological Structure. J. Data Sci. 2003, 1, 361-389.

(Oral Representation). Jonathan Chen, Qian-Nan Hu, Pierre Baldi. Organic Chemical Reaction Expert Systems. April, 2008. Citation Link

(oral representation). Qian-Nan Hu, Yi-Zeng Liang. Mutual relatedness of Chi, Kappa and atom-type E-State index. CCBA-2004, Shanghai, Oct., 2004.

(oral representation). Qian-Nan Hu, Yi-Zeng Liang. Structural Interpretation of the Topological Index. The 24th Annual Meeting of the Chinese Chemical Society, April, 2004.

Funding Acknowledgements:

China NSFC
China Ministry of Science and Technology
China Ministry of Education
Wuhan University
European Union FP7 Research Framework