Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4. - Christoph A. Sotriffer; Rudolf H. Winger; Klaus R. Liedl; Bernd M. Rode; Janos M. Varga (J. Comput. Aided Mol. Des., 1996)

Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components. - Raimundo Gargallo; Christoph A. Sotriffer; Klaus R. Liedl; Bernd M. Rode (J. Comput. Aided Mol. Des., 1999)

Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine. - Hannes H. Loeffler; Christoph A. Sotriffer; Rudolf H. Winger; Klaus R. Liedl; Bernd M. Rode (J. Comput. Chem., 2001)

3D QSAR Selectivity Analyses of Carbonic Anhydrase Inhibitors: Insights for the Design of Isozyme Selective Inhibitors. - Alexander Weber 002; Markus Böhm; Claudiu T. Supuran; Andrea Scozzafava; Christoph A. Sotriffer; Gerhard Klebe (J. Chem. Inf. Model., 2006)

AffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDB. - Peter Block; Christoph A. Sotriffer; Ingo Dramburg; Gerhard Klebe (Nucleic Acids Res., 2006)

Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study. - Paul Czodrowski; Christoph A. Sotriffer; Gerhard Klebe (J. Chem. Inf. Model., 2007)

Approaching the limits: scoring functions for affinity prediction. - Christoph A. Sotriffer (J. Cheminformatics, 2010)

Molecular Dynamics Simulations of the HIV-1 Integrase Dimerization Interface: Guidelines for the Design of a Novel Class of Integrase Inhibitors. - Martin Sippel; Christoph A. Sotriffer (J. Chem. Inf. Model., 2010)

Molecular dynamics of Mycobacterium tuberculosis KasA: implications for inhibitor and substrate binding and consequences for drug design. - Benjamin Schaefer; Caroline Kisker; Christoph A. Sotriffer (J. Comput. Aided Mol. Des., 2011)

Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations. - Oliver Koch; Daniel Cappel; Monika Nocker; Timo Jäger; Leopold Flohé; Christoph A. Sotriffer; Paul M. Selzer (J. Cheminformatics, 2011)

Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site. - Daniel Cappel; Rickard Wahlström; Ruth Brenk; Christoph A. Sotriffer (J. Chem. Inf. Model., 2011)

MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules. - Benjamin Merget; David Zilian; Tobias Müller; Christoph A. Sotriffer (Bioinform., 2013)

MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules. - Benjamin Merget; David Zilian; Tobias Müller; Christoph A. Sotriffer (J. Cheminformatics, 2013)

Combining SFCscore with Random Forests leads to improved affinity prediction for protein-ligand complexes. - David Zilian; Christoph A. Sotriffer (J. Cheminformatics, 2013)

SFCscoreRF: A Random Forest-Based Scoring Function for Improved Affinity Prediction of Protein-Ligand Complexes. - David Zilian; Christoph A. Sotriffer (J. Chem. Inf. Model., 2013)

Conformational flexibility of DENV NS2B/NS3pro: from the inhibitor effect to the serotype influence. - Erika Piccirillo; Benjamin Merget; Christoph A. Sotriffer; Antonia T. do Amaral (J. Comput. Aided Mol. Des., 2016)

MD-Based Assessment of Covalent Inhibitors in Noncovalent Association Complexes: Learning from Cathepsin K as a Test Case. - Erik Endres; Natalia Yuan Chen; Christoph A. Sotriffer (J. Chem. Inf. Model., 2023)