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Chemical Informatics

Here is a list of publications that are related to our research in chemical informatics.

  1. Multi-Assay-Based SAR Models: Improving SAR Models by Incorporating Activity Information from Related Targets.

    Xia Ning, Huzefa Rangwala, and George Karypis.&nbsp J. Chem. Inf. Modeling, 2009.

  1. LIBRUS: Combined Machine Learning and Homology Information for Sequence-based Ligand-Binding Residue Prediction.

    Chris Kauffman and George Karypis.&nbsp Bioinformatics, 2009.

  1. Common Pharmacophore Identification Using Frequent Clique Detection Algorithm. Yevgeniy Podolyan and George Karypis.  Journal of Chemical Information and Modeling, 2008.

  1. Comparison of Descriptor Spaces for Chemical Compound Retrieval and Classification. Nikil Wale, Ian Watson, and George Karypis.  Knowledge and Information Systems, 2007.

  1. Methods for Effective Virtual Screening and Scaffold-Hopping in Chemical Compounds. Nikil Wale and George Karypis.  Computational Systems Biology (CSB), pp. 403-416, 2007.

  1. Acyclic Subgraph-based Descriptor Spaces for Chemical Compound Retrieval and Classification. Nikil Wale and George Karypis.  IEEE International Conference on Data Mining (ICDM), 2006.

  1. Frequent Sub-structure Based Approaches for Classifying Chemical Compounds. Mukund Deshpande, Michihiro Kuramochi, Nikil Wale, and George Karypis.  IEEE Trans. Knowl. Data Eng. 17(8): 1036-1050, 2005.

  1. An Efficient Algorithm for Discovering Frequent Subgraphs. Michihiro Kuramochi and George Karypis.  IEEE Trans. Knowl. Data Eng. 16(9): 1038-1051, 2004.

  1. Frequent Sub-structure Based Approaches for Classifying Chemical Compounds. Mukund Deshpande, Michihiro Kuramochi, and George Karypis.  3nd IEEE Conference on Data Mining (ICDM), pp. 35-42, 2003.

  1. Discovering Frequent Geometric Subgraphs. Michihiro Kuramochi and George Karypis.  2nd IEEE Conference on Data Mining (ICDM), pp. 258 - 265, 2002.

  1. Automated Approaches for Classifying Structures. Mukund Deshpande, Michihiro Kuramochi, and George Karypis.  SIGKDD Workshop on Bioinformatics, BIOKDD, 2002.

  1. Frequent Subgraph Discovery. Michihiro Kuramochi and George Karypis.  1st IEEE Conference on Data Mining, pp. 313-320, 2001.