Wieder2016Pharmacophore_19

[Daniel-Ibarrola]

Wieder, Marcus, Ugo Perricone, Thomas Seidel, and Thierry Langer. “Pharmacophore Models Derived from Molecular Dynamics Simulations of Protein-Ligand Complexes: A Case Study.” Natural Product Communications 11, no. 10 (2016): 1934578X1601101019.

A study that applied molecular dynamics simulation to generate pharmacophores for insulin growth factor. The frequency of the features that appeared in the MD simulations was then used to generate two distinct pharmacophore models. It was shown that MD simulations can reveal otherwise hidden pharmacophore features that are not present in the pharmacophore model derived from the experimental crystal structure.