Chemoinformatics (Cheminformatics) is a new discipline that involves the applications of mathematics, computer, and Internet in solving chemistry problems. The contents of chemoinformatics studies generally include (1) computational chemistry; (2) molecular modeling or simulation; (3) chemometrics; (4) databases and applications; and (5) applications of the Internet in chemistry studies, etc.

        The research interests of the laboratory include (1) development of new chemometrical methods and applications of these methods in analytical signal processing,(2) development of analytical methods for complex analytical systems; (3) development of computational methods (especially the optimization methods) for molecular simulation studies.

        Recent works include:
        1. Wavelet transform and its applications in analytical signal processing;
        2. Immune algorithm and its applications in resolution of multicomponent overlapping signals;
        3. Stochastic resonance algorithm and its application in detection of weak analytical signals;
        4. Molecular simulation studies on the cyclodextrine-guest systems;
        5. Devalopment of optimization methods and its applications in molecular / atomic cluster systems;
        6. Protein-ligand docking studies by using spherical harmonic function.

        Since 1997, the following projects have been proposed and supported:
        1. 2000-2002, Studies on the immune algorithm, by NNSFC
        2. 2001-2003, Theoretical studies on the stochastic resonance and its application in analytical chemistry, by NNSFC
        3. 2002-2004, Computer simulation of the inclusion behavior of cyclodextrin, by NNSFC
        4. 2002-2006, The teaching and research award program for outstanding young teachers (TRAPOYT) in higher education institutes of MOE
        5. 2004-2007, The outstanding youth fund of NNSFC - development of new chemometrical methods and their application studies
        6. 2006-2008, Molecular simulation of nanometer carbon clusters, by NNSFC
        7. 2006-2008, Development of high through-put analysis method based on immune algorithm, by NNSFC
       8. 2006-2008, Chemometrical studies for multivariate analysis of NIR spectroscopy, by MOE of China
       9. 2007-2009, Analysis and application of near infrared spectroscopic information of tobacco leaves, cooperated project
       10. 2007-2009, Character analysis of Chinese style ciggarette, cooperated project
       11. 2008-2010, Consensus modeling methods for near infrared spectroscopic analysis, by NNSFC
       12. 2008-2010, Signal processign techniques for Raman scattering metabolomic imaging clinical instrument for diagnosis of cancer, by MOST
       13. 2009-2011, Large scale simulation of the medicine transportation with cyclodextrin as carrier, by NNSFC
       14. 2009-2012, Development of robust methods for analyzing the samples with complex matrix, by NNSFC
       15. 2014-2017, Development and application of portable near infrared Fourier spectrometer – (algorithm and method studies for analyzing food and drug), by National Key Scientific Instrument and Equipment Development Projects
       16. 2014-2017, Development and application of grating near infrared spectrometer and its models – (analytical technique and software based on high dimensional image geometric analysis), by National Key Scientific Instrument and Equipment Development Projects
       17. 2014-2017, Molecular simulations of cyclodextrin-based molecular devices, by NNSFC
       18. 2015-2018, Temperature dependent near infrared spectroscopy and related chemometric studies, by NNSFC
19. 2018-2021, Simulation methods and applications for design of computer-aided molecular machines, by NNSFC
20. 2018-2021, Chemometric methods for near infrared aquaphotomics, by NNSFC
       21. 2022-2024, Protein-protein binding free energy calculations based on degree-of-freedom decoupling and geometric restraints: from algorithms to applications, by NNSFC
       22. 2021-2025, Development and application of importance-sampling methods based on artificial intelligence, by NNSFC
       23. 2022-2025, Chemometric resolution of NIR spectrum for developing a water spectral probe, by NNSFC
       24. 2023-2028, Conformational analysis of protein chirality modification by mass spectrometry, cooperated project, by MST of China
       25. 2023-2027, Precision measurement of the dynamic process of pathogenic microbial infection, cooperated project, by NNSFC
       26. 2024-2027, Artificial Intelligence Methods for Aquaphotomics and Ultrasound Imaging, by NNSFC
       27. 2024-2027, De Novo Design of Antimicrobial Peptides Based on Machine Learning, by NNSFC
       28. 2024-2026, New Strategies and Mechanisms for Specific Recognition of Pathogens Using Fluorescent Nanocomposite Probes, cooperated project, by MST of China
       29. 2025-2028, A high-throughput, chemically accurate method for absolute binding free-energy calculations, by NNSFC