Kira A Armacost1, Sereina Riniker2, Zoe Cournia3. 1. Computational and Structural Chemistry, MRL, Merck & Co., Inc. West Point, Pennsylvania 19486, United States. 2. Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland. 3. Biomedical Research Foundation Academy of Athens, Soranou Ephessiou 4, 11527 Athens, Greece.