Iterated Reaction Graphs: Simulating Complex Maillard Reaction Pathways. - Shail Patel; Jeremy Rabone; Stephen Russell 003; Jos Tissen; Werner Klaffke (J. Chem. Inf. Comput. Sci., 2001)

Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database. - Martin Whittle; Peter Willett 002; Werner Klaffke; Paula van Noort (J. Chem. Inf. Comput. Sci., 2003)

Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules. - Johannes Kirchmair; Andrew Howlett; Julio E. Peironcely; Daniel S. Murrell; Mark J. Williamson; Samuel E. Adams; Thomas Hankemeier; Leo van Buren; Guus Duchateau; Werner Klaffke; Robert C. Glen (J. Cheminformatics, 2013)

How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted? - Johannes Kirchmair; Andrew Howlett; Julio E. Peironcely; Daniel S. Murrell; Mark J. Williamson; Samuel E. Adams; Thomas Hankemeier; Leo van Buren; Guus Duchateau; Werner Klaffke; Robert C. Glen (J. Chem. Inf. Model., 2013)

In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window. - Alexios Koutsoukas; Robert Lowe; Yasaman KalantarMotamedi; Hamse Y. Mussa; Werner Klaffke; John B. O. Mitchell; Robert C. Glen; Andreas Bender 002 (J. Chem. Inf. Model., 2013)

Erratum for "In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window". - Alexios Koutsoukas; Robert Lowe; Yasaman KalantarMotamedi; Hamse Y. Mussa; Werner Klaffke; John B. O. Mitchell; Robert C. Glen; Andreas Bender 002 (J. Chem. Inf. Model., 2014)

Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. - Lora Mak; David Marcus; Andrew Howlett; Galina Yarova; Guus Duchateau; Werner Klaffke; Andreas Bender 002; Robert C. Glen (J. Cheminformatics, 2015)