Shuyan Li  
Associate Professor, Supervisor of Master Student (professional degree)
Chemistry and Chemical Engineering Department


College of Chemistry and Chemical Engineering, Lanzhou University
222 Tianshui Souch Road, Lanzhou, Gansu, China 730000







Ph.D.,Chemoinformatics,Chemical and Chemistry Engineering, Lanzhou University, 2010

Joint Ph.D., Bioinformatics, School of  Computer Science and Informatics, Indiana University Bloomington, U.S.A. 2008-2010

B.S., Computer Science, School of Information Science and Engineering, Lanzhou University, 2003



Watson Institute of Genome Sciences, Zhejiang University

Genomics Research Class,2006

NSFC, Ministry of Education of china

Bioinformatics Summer School for Graduate Students of China,2007



  1. Jiangpeng Wu, Jun Bai, Wei Wang, Lili Xi, Pengyi Zhang, Jingfeng Lan, Liansheng Zhang*, Shuyan Li*. ATBdiscrimination: An in Silico Tool for Identification of Active Tuberculosis Disease Based on Routine Blood Test and T-SPOT.TB Detection Results. J. Chem. Inf. Model., 2019, doi: 10.1021/acs.jcim.9b00678

  2. Pengyi Zhang, Lipei Jia, Yafei Tian, Lili Xi, Ruizhi Duan, Ximing Chen, Jianxi Xiao, Xiaojun Yao, Jingfeng Lan, Shuyan Li*. Discovery of potential Toxoplasma gondii CDPK1 inhibitors with new scaffolds based on the combination of QSAR and scaffold-hopping method with in-vitro validation. Chem. Biol. Drug. Des. 2019. doi: 10.1111/cbdd.13603

  3. Jiangpeng Wu, Xiangyi Zan, Liping Gao, Jianhong Zhao, Jing Fan, Hengxue Shi, Yixin Wan, E Yu, Shuyan Li*,Xiaodong Xie. A Machine Learning Method for Identifying Lung Cancer Based on Routine Blood Indices: Qualitative Feasibility Study. JMIR Med. Infor., 2019, 7(3), e13476. DOI: 10.2196/13476

  4. Xue Wang, Min Li Xu, Bao Qiong Li, Hong Lin Zhai, Jin Jin Liu , Shuyan Li. Prediction of phosphorylation sites based on Krawtchouk image moments. Proteins. 2017, 85, 2231-2238.

  5. Xiaofeng Xia, Yong Li, Xiao-Qiang Yu, Junhan Lin, Shuyan Li, Qiang Li, Minsheng You. Cloning and functional identification of moricins from the diamondback moth, Plutella xylostella (L.). Insect Mol. Biol. 2017,26,564-573.

  6. Lili Xi, Jia Yao, Yuhui Wei, Xinan Wu, Xiaojun Yao, Huanxiang Liu and Shuyan Li*. In Silico Identification of Human Bile Salt Export Pump (ABCB11) Inhibitors Associated with Cholestatic Drug-Induced Liver Injury. Mol. BioSyst.,  2017, 13, 417-424

  7. Hua Zhang, Hailin Sun, Ruiqi Yang, Shuyan Li, Meng Zhou, Tianpeng Gao, Lizhe An*, Ximing Chen*, Paul Dyson. Complete genome sequence of a psychotrophic Pseudarthrobacter sulfonivorans strain Ar51 (CGMCC 4.7316), a novel crude oil and multi benzene compounds degradation strain. J. Biotechnol. 2016, 231, 81-82

  8. Binglin Zhang, Xiukun Wu, Gaosen Zhang, Shuyan Li, Wei Zhang, Ximing Chen, Likun Sun, Baogui Zhang, Guangxiu Liu and Tuo Chen. The diversity and biogeography of the communities of Actinobacteria in the forelands of glaciers at a continental scale. Environ. Res. Lett., 2016, 11(5), 054012

  9. Yuzhen Niu, Shuyan Li, Dabo Pan, Huanxiang Liu, Xiaojun Yao, Computational study on the unbinding pathway of B-RAF inhibitors and its implication for the difference in the residence time: insight from random acceleration and steered molecular dynamics simulations. Phys. Chem. Chem. Phys., 2016,18, 5622-5629

  10. Haili Sun, Tianpeng Gao, Ximing Chen, Matthew D. Hitchings, Shuyan Li, Tao Chen, Hua Zhang, Lizhe An, Paul Dyson, Complete genome sequence of a psychotrophic Arthrobacter strain A3 (CGMCC 1.8987), a novel long-chain hydrocarbons producer. J. Biotechnol., 2016,222, 23-24

  11. Shuyan Li, Jun Lu, Jiazhong Li, Ximing Chen, Xiaojun Yao and Lili Xi,HydPred: A novel method for identification of protein hydroxylation sites that reveals new insights into human inherited disease, Mol. BioSyst., 2016, 12, 490-498

  12. Bing lin Zhang, Xiukun Wu, Gaosen Zhang, Shuyan Li, Wei Zhang, Ximing Chen, Likun Sun, Baogui Zhang, Guangxiu Liu, Tuo Chen, The diversity and biogeography of the communities of Actinobacteria in the forelands of glaciers at a continental scale, Environ. Res. Lett. 2015, ERL-102133

  13. Hongli Liu , Xiaoli An, Shuyan Li, Yuwei Wang, Jiazhong Li, Huanxiang Liu. Interaction mechanism exploration of R-bicalutamide/S-1 with WT/W741L AR using molecular dynamics simulations, Mol. Biosyst. 2015, 11(12), 3347-54

  14. Shuyan Li, Jiazhong Li, Lulu Ning, Shaopeng Wang, Yuzhen Niu, Nengzhi Jin, Xiaojun Yao, Lili Xi. In silico identification of S-palmitoylation sites and their involvement in human inherited disease. J. Chem. Inf. Model. 2015,55(9),2015-25

  15. Ximing Chen, Binglin Zhang, Jianxi Xiao, Furong Ju, Shuyan Li, Cuiling Ren, Lizhe An, Tuo Chen, Guangxiu Liu, Paul Facey, Jonathan Gl Mullins, Paul Dyson, RfiA, a novel PAP2 domain-containing polytopic membrane protein that confers resistance to the FtsZ inhibitor PC190723. Future Microbiology,2015, 10(3):325-335

  16. Lili Xi, Shuyan Li, Xiaojun Yao, Yuhui Wei, Huanxiang Liu,Xin'an Wu. In Silico Study Combining Docking and QSAR Methods on a Series of Matrix Metalloproteinase 13 Inhibitors.Arch. Pharm. Chem. Life Sci. 2014, 347, 1-9

  17. Lili Xi, Shuyan Li, Yuhui Wei,Xin'an Wu, Huanxiang Liu, Xiaojun Yao. Recognition of protein folding kinetics pathways based on amino acid properties information derived from primary sequence. Chemometr Intel Lab, 2013, 126, 76-82

  18. Jiazhong Li, Shuyan Li, Chongliang Bai, Huanxiang Liu, Paola Gramatica, Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis, Journal of Molecular Graphics and Modelling,  2013, 44 (7), 266-277

  19. Jun Ma, Shuyan Li, Yide Ma. Programming Hypothesis on Life Phenomena and the Key Processes Simulation. Advanced Materials Research,2013, 647,258-263

  20. Chengqi Wang, Lili Xi, Shuyan Li, Huanxiang Liu, Xiaojun Yao, A sequence-based computational model for the prediction of the solvent accessible surface area for α-helix and β-barrel transmembrane residues. J. Comput. Chem.,2012, 33, 11-17

  21. Ying Yang, Yulin Shen, Shuyan Li, Nengzhi Jin, Huanxiang Liu, Xiaojun Yao, Molecular dynamics and free energy studies on Aurora kinase A and its mutant bound with MLN8054: insight into molecular mechanism of subtype selectivity.Mol. BioSyst., 2012, 8, 3049-60

  22. Shuyan Li, Lili Xi, Jiazhong Li, Chengqi Wang, Beilei Lei, Yulin Shen, Huanxiang Liu, Xiaojun Yao, Biao Li. In silico prediction of deleterious single amino acid polymorphisms of proteins from amino acid sequence, J. Comput. Chem.,2011, 32, 1211-1216

  23. Chengqi Wang, Shuyan Li, Lili Xi, Huanxiang Liu, Xiaojun Yao. Accurate prediction of the burial status of transmembrane residues of alpha-helix membrane protein by incorporating the structural and physicochemical features, Amino Acids, 2011, 40, 991-1002

  24. Shuyan Li, Lilia M. Iakoucheva, Sean D. Mooney and Predrag Radivojac. Loss of post-translational modification sites in disease. Pac. Symp.Biocomput., 2010, 15, 337-347.

  25. Jiazhong Li, Shuyan Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Paola Gramatica.A new strategy to improve the predictive ability of the local lazy regression and its application to the QSAR study of melanin-concentrating hormone receptor 1 antagonists. J. Comput. Chem., 2010, 31, 973-85

  26. Lili Xi, Shuyan Li, JiaZhong Li, Huanxiang Liu, Beilei Lei, Xiaojun Yao. Global and Local Prediction of Protein Folding Rates Based on Sequence Autocorrelation Information. J. Theor. Biol. 2010, 21, 1159-68

  27. Lili Xi, Juan Du, Shuyan Li, Jiazhong Li, Huanxiang Liu, Xiaojun Yao. A Combined Molecular Modeling Study over Gelatinases and Their Potent Inhibitors.J. Comput. Chem., 2010, 31, 24-42.

  28. Shuyan Li, Lili Xi, Chengqi Wang, Jiazhong Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao. A novel method for protein-ligand binding affinity prediction and the related descriptors exploration. J. Comput. Chem., 2009, 30, 900-909

  29. Xiumei Liu, Shuyan Li, Jingshu Zhang, Xingguo Chen. Flow injection-capillary electrophoresis frontal analysis method for the study of the interactions of a series of drugs with human serum albumin. J. Chromatogr. B, 2009, 877, 3144-3150

  30. Beilei Lei, Shuyan Li, Lili Xi, Jiazhong Li, Huanxiang Liu, Xiaojun Yao. Novel approaches for retention time prediction of oligonucleotides in ion-pair reversed-phase high-performance liquid chromatography. J. Chromatogr. A, 2009, 1216, 4434-4439

  31. Beilei Lei, Juan Du, Shuyan Li, Huanxiang Liu, Yueying Ren, Xiaojun Yao. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors.J. Comput. Aid. Mol. Des., 2008 ,22,711-725

  32. Jiazhong Li, Beilei Lei, Huanxiang Liu, Shuyan Li, Xiaojun Yao, Mancang Liu, Paola Gramatica. QSAR study of malonyl-CoA decarboxylase inhibitors using GA-MLR and a new strategy of consensus modeling. J. Comput. Chem., 2008, 29, 2636-2647

  33. Jin Chang, Beilei Lei, Jiazhong Li, Shuyan Li, Yulin Shen, Xiaojun Yao. Accurate and Validated Quantitative Structure-Activity Relationship Model of Caspase-mediated Apoptosis-inducing Activity of Phenolic Compounds Using Density Functional Theory Calculation and Genetic Algorithm-Multiple Linear Regression. QSAR & Comb. Sci., 2008, 27, 1318 - 1325

  34. Shuyan Li, Xiaojun Yao, Huanxiang Liu, Jiazhong Li, Botao Fan. Prediction of T-cell epitopes based on least squares support vector machines and amino acid properties. Anal. Chim. Acta, 2007,584, 37-42

  35. Yueying Ren, Huanxiang Liu, Shuyan Li, Xiaojun Yao, Mancang Liu. Prediction of binding affinities to β1 isoform of human thyroid hormone receptor by genetic algorithm and projection pursuit regression. Bioorg. Med. Chem. Lett., 2007, 17, 2474-2482


Research interests

Application of artificial intelligence in clinical diagnosis systems

Developing models/methods for analysis of DNA or protein sequence data

Protein-ligand, Protein-protein and Protein-DNA interactions analysis and prediction

Protein post-translational modification anaylsis

Computer- aided drug design



ATBdiscrimination: Identification of active  tuberculosis based on a drop of blood (2019)

RBLC: Lung Cancer identification based on Routine Blood examination data (2019)

HydPred: A novel method and web tool for identification of protein hydroxylation sites (2016)

SeqPalm: Prediction of protein S-palmitoylation sites and the corresponding loss/gain of palmitoylation sites by amino acid variations (2015)

SeqSubPred:  a web tool for prediction of deleterious amino acid substitutions (2011)

1. The university information technology foundation

2. Chemoinfomatics

3. Bioinformatics and drug design