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        You are welcome to visit the home page of the chemoinformatics laboratory at Department of Chemistry, Nankai University (NKU). This laboratory was founded in 1992 at Department of Applied Chemistry (the present Chemistry Department) of University of Science and Technology of China (USTC). The laboratory was moved to Nankai University in the spring of 2005.

        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.

        Since 1992, the laboratory has engaged in chemoinformatics studies, including chemometrical methods studies, molecular simulation studies and analytcial methods studies. A number of new chemometrical methods such as wavelet transform, immune algorithms and fast optimization methods were proposed and successfully used in solving chemical problems. More than 200 papers were published in the field of chemoinformatics and analytical chemistry. Students from under graduate to post doctoral are welcome to join the laboratory. Up to now, more than 30 MS or PhD students graduated from the laboratory.

        Equipments:
        1. FT-IR/NIR (Bruker Vertex 70)
        2. GC-MS (Finnigan PolarisQ)
        3. HPLC-DAD (Waters 1525)
        4. Other equipments are also available in the platform of the university.

        Computing Facilities:
        1. SGI O2 workstation;
        2. Lenovo 1800 cluster (32CPU), 40 CPU cluster, 8 CPU cluster;
        3. Pentium PCs
        4. Software: InsightII, Tripos Sybyl, Gaussian03, Matlab.
        5. High performance computing facilities of the university are also available.

        Collaborations:
        1.
Université de Henri Poincaré (Nancy, France)
        2. Hongkong Polytechnique University

        Selected publications:
     
     [1] Xueguang Shao, Guoqing Wang, Sufang Wang, Qingde Su
               Extraction of mass spectra and chromatographic profiles from overlapping GC/MS signal with background
               Analytical Chemistry, 2004, 76(17):5143-5148
          [2] Xueguang Shao, Longjiu Cheng, Wensheng Cai
               A dynamic lattice searching method for fast optimization of Lennard-Jones clusters
               Journal of Computational Chemistry, 2004, 25(14):1693-1698
          [3] Xueguang Shao, Alexander Kai-Man Leung, Foo-Tim Chau

               Wavelet: a new trend in chemistry
               Accounts of Chemical Research, 2003, 36 (4):276-283
         
[4] Xueguang Shao, Zhengliang Yu, Li Sun
               Immune Algorithms in Analytical Chemistry
               TrAC: Trends in Analytical Chemistry, 2003, 22(2): 59-69

          [5] Wensheng Cai, Xueguang Shao
               A fast annealing evolutionary algorithm for global optimization
               Journal of Computational Chemistry, 2002, 23(4):427-435
         
[6] Wensheng Cai, Yan Feng, Xueguang Shao, Zhongxiao Pan
               Global optimization of (C60)N molecular clusters
              
Chemical Physics Letters, 2002,359(1-2):27-34
          [7] Wensheng Cai, Xueguang Shao, Bernard Maigret
               Protein-ligand recognition using spherical harmonic molecular surfaces: towards a fast and efficient filter for large virtual throughput screening
              Journal of Molecular Graphics and Modelling, 2002, 20(4):313-328
          [8] Xueguang Shao, Zonghai Chen, Xiangqin Lin
              Resolution of multicomponent overlapping chromatogram using an immune algorithm and genetic algorithm
              Chemometrics and Intelligent Laboratory Systems, 2000, 50(1):91-99
          [9] Xueguang Shao, Wensheng Cai
              Wavelet Analysis in Analytical Chemistry
              Reviews in Analytical Chemistry, 1998, XVII(4), 235-285
        [10] Xueguang Shao, Wensheng Cai, Peiyan Sun, Maosen Zhang, Guiwen Zhao
              Quantitative determination of the components in overlapping chromatographic peaks using wavelet transform
              Analytical Chemistry, 1997,69(9):1722-1725