Comparative molecular modelling study of the calcium channel blockers nifedipine and black mamba toxin FS2. - Klaus-Jürgen Schleifer (J. Comput. Aided Mol. Des., 1997)

Pseudoreceptor model for ryanodine derivatives at calcium release channels. - Klaus-Jürgen Schleifer (J. Comput. Aided Mol. Des., 2000)

Pharmacophore modelling of structurally unusual diltiazem mimics at L-type calcium channels. - Klaus-Jürgen Schleifer; E. Tot (J. Comput. Aided Mol. Des., 2000)

Challenges in agrochemicals design. - Klaus-Jürgen Schleifer (J. Cheminformatics, 2013)

Generalized Workflow for Generating Highly Predictive in Silico Off-Target Activity Models. - Lennart T. Anger; Antje Wolf; Klaus-Jürgen Schleifer; Dieter Schrenk; Sebastian G. Rohrer (J. Chem. Inf. Model., 2014)

KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development. - Andrea Morger; Miriam Mathea; Janosch Achenbach; Antje Wolf; Roland Buesen; Klaus-Jürgen Schleifer; Robert Landsiedel; Andrea Volkamer (J. Cheminformatics, 2020)

GRADE and X-GRADE: Unveiling Novel Protein-Ligand Interaction Fingerprints Based on GRAIL Scores. - Christian Fellinger; Thomas Seidel; Benjamin Merget; Klaus-Jürgen Schleifer; Thierry Langer (J. Chem. Inf. Model., 2025)

Site-of-Metabolism Prediction with Aleatoric and Epistemic Uncertainty Quantification. - Roxane Axel Jacob; Oliver Wieder; Ya Chen 002; Angelica Mazzolari; Andreas Bergner; Klaus-Jürgen Schleifer; Johannes Kirchmair (J. Chem. Inf. Model., 2025)