Frequent Substructure-Based Approaches for Classifying Chemical Compounds. - Mukund Deshpande; Michihiro Kuramochi; Nikil Wale; George Karypis (IEEE Trans. Knowl. Data Eng., 2005)

Comparison of Descriptor Spaces for Chemical Compound Retrieval and Classification. - Nikil Wale; George Karypis (ICDM, 2006)

Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds. - Nikil Wale; Ian A. Watson; George Karypis (J. Chem. Inf. Model., 2008)

Comparison of descriptor spaces for chemical compound retrieval and classification. - Nikil Wale; Ian A. Watson; George Karypis (Knowl. Inf. Syst., 2008)

Scientific Data Analysis. - Chandrika Kamath 001; Nikil Wale; George Karypis; Gaurav Pandey 002; Vipin Kumar 001; Krishna Rajan; Nagiza F. Samatova; Paul Breimyer; Guruprasad Kora; Chongle Pan; Srikanth B. Yoginath (Scientific Data Management, 2009)

Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods. - Nikil Wale; George Karypis (J. Chem. Inf. Model., 2009)

An Empirical Comparison of Platt Calibration and Inductive Confidence Machines for Predictions in Drug Discovery. - Nikil Wale (ICDM Workshops, 2010)

Trends in Chemical Graph Data Mining. - Nikil Wale; Xia Ning; George Karypis (Managing and Mining Graph Data, 2010)

Comparing bioassay response and similarity ensemble approaches to probing protein pharmacology. - Bin Chen 002; Kevin J. McConnell; Nikil Wale; David J. Wild 001; Eric M. Gifford (Bioinform., 2011)