Current aspects and future trends of computer-aided rescaffolding. - Karl-Heinz Baringhaus; Gerhard Hessler; Thomas Klabunde (J. Cheminformatics, 2010)

Phototoxicity - from molecular descriptors to classification models. - K. Friedemann Schmidt; Andreas Evers; Alexander Amberg; Gerhard Hessler; Catherine Robles; Karl-Heinz Baringhaus (J. Cheminformatics, 2011)

Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein-Protein Interface. - Alexander Metz; Christopher Pfleger; Hannes Kopitz; Stefania Pfeiffer-Marek; Karl-Heinz Baringhaus; Holger Gohlke (J. Chem. Inf. Model., 2012)

Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors. - Jens Kunze; Nickolay Todoroff; Petra Schneider; Tiago Rodrigues; Tim Geppert; Felix Reisen; Herman Schreuder; Joachim Saas; Gerhard Hessler; Karl-Heinz Baringhaus; Gisbert Schneider (J. Chem. Inf. Model., 2014)

Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations. - Ido Y. Ben-Shalom; Stefania Pfeiffer-Marek; Karl-Heinz Baringhaus; Holger Gohlke (J. Chem. Inf. Model., 2017)