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.
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.