Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates. - Lothar Terfloth; Bruno Bienfait; Johann Gasteiger (J. Chem. Inf. Model., 2007)

Exploring Potency and Selectivity Receptor Antagonist Profiles Using a Multilabel Classification Approach: The Human Adenosine Receptors as a Key Study. - Lisa Michielan; Stephanie Federico; Lothar Terfloth; Dimitar Hristozov; Barbara Cacciari; Karl Norbert Klotz; Giampiero Spalluto; Johann Gasteiger; Stefano Moro (J. Chem. Inf. Model., 2009)

Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates. - Lisa Michielan; Lothar Terfloth; Johann Gasteiger; Stefano Moro (J. Chem. Inf. Model., 2009)

Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system. - Johannes Schwöbel; Bruno Bienfait; Johann Gasteiger; Thomas Kleinöder; Jörg Marusczyk; Oliver Sacher; Christof H. Schwab; Aleksey Tarkhov; Lothar Terfloth; Mark T. D. Cronin (J. Cheminformatics, 2012)

The Effect Object Paradigm - a Means to Support Medication Safety with Clinical Decision Support. - Andrius Patapovas; Barbara Pfistermeister; Aleksey Tarkhov; Lothar Terfloth; Renke Maas; Martin F. Fromm; Johannes Kornhuber; Hans-Ulrich Prokosch; Thomas Bürkle (MIE, 2014)

New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling. - Chihae Yang; Aleksey Tarkhov; Jörg Marusczyk; Bruno Bienfait; Johann Gasteiger; Thomas Kleinöder; Tomasz Magdziarz; Oliver Sacher; Christof H. Schwab; Johannes Schwöbel; Lothar Terfloth; Kirk Arvidson; et al. (J. Chem. Inf. Model., 2015)