Publications Related to Cheminformatics

  1. Improved Machine Learning Models for Predicting Selective Compounds.

    Xia Ning and George Karypis. Journal of Chemical Information and Modeling, 58, pp. 38-50, 2012.

  1. Computational Tools for Protein-DNA Interactions.

    Chris Kauffman and George Karypis. WIREs Data Mining and Knowledge Discovery, 2(1): 14-28, 2012.

  1. Improved Machine Learning Models for Predicting Selective Compounds.

    Xia Ning, Michael Walters, and George Karypis. ACM Conference on Bioinformatics, Computational Biology and Biomedicine. Chicago, 2011.

  1. In Silico Structure-Activity-Relationship (SAR) Models From Machine Learning: A Review.

    Xia Ning and George Karypis. Drug Development Research, Vol. 72, 2011.

  1. Assessing Synthetic Accessibility of Chemical Compounds Using Machine Learning Methods.

    Yevgeniy Podolyan, Michael Walters, and George Karypis. Journal of Chemical Information and Modeling, Vol. 50, pp. 979—991, 2010.

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

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