Wieder2016Comparing_s1

[Daniel-Ibarrola]

Wieder, Marcus, Ugo Perricone, Thomas Seidel, Stefan Boresch, and Thierry Langer. “Comparing Pharmacophore Models Derived from Crystal Structures and from Molecular Dynamics Simulations.” Monatshefte Für Chemie - Chemical Monthly 147, no. 3 (2016): 553–63.

Pharmacophore models obtained from the last frame of a MD simulation were compared with models obtained from the crystal structure. It was observed that the two models produce different results and that using information obtained from MD can improve pharmacophores.