The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D. - Nicolas Tielker; Daniel Tomazic; Jochen Heil; Thomas Kloss; Sebastian Ehrhart; Stefan Güssregen; K. Friedemann Schmidt; Stefan M. Kast (J. Comput. Aided Mol. Des., 2016)

The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory. - Nicolas Tielker; Lukas Eberlein; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2018)

The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory. - Nicolas Tielker; Daniel Tomazic; Lukas Eberlein; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2020)

Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge. - Teresa Danielle Bergazin; Nicolas Tielker; Yingying Zhang; Junjun Mao; Marilyn R. Gunner; Karol Francisco; Carlo Ballatore; Stefan M. Kast; David L. Mobley (J. Comput. Aided Mol. Des., 2021)

Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges? - Nicolas Tielker; Lukas Eberlein; Gerhard Hessler; K. Friedemann Schmidt; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2021)

SAMPL7 physical property prediction from EC-RISM theory. - Nicolas Tielker; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2021)