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Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse., , , , and . BMC Bioinformatics, (2010)Localized Heuristic Inverse Quantitative Structure Activity Relationship with Bulk Descriptors Using Numerical Gradients., , , , , and . Journal of Chemical Information and Modeling, 53 (8): 2001-2017 (2013)Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data., , and . Journal of Chemical Information and Modeling, 49 (11): 2551-2558 (2009)Computational Derivation of Structural Alerts from Large Toxicology Data Sets., , and . Journal of Chemical Information and Modeling, 54 (10): 2945-2952 (2014)Integrated Decision Support for Assessing Chemical Liabilities., , , , and . Journal of Chemical Information and Modeling, 51 (8): 1840-1847 (2011)AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment., , , and . J. Cheminformatics, (2011)Automatic Filtering and Substantiation of Drug Safety Signals., , , , , , , , , and 6 other author(s). PLoS Computational Biology, (2012)Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data., , , , and . Journal of Computer-Aided Molecular Design, 21 (4): 189-206 (2007)Evaluation of Quantitative Structure-Activity Relationship Modeling Strategies: Local and Global Models., , , and . Journal of Chemical Information and Modeling, 50 (4): 677-689 (2010)The application of conformal prediction to the drug discovery process., , , and . Ann. Math. Artif. Intell., 74 (1-2): 117-132 (2015)