An approach to improve the results from virtual screening using pharmacophores obtained from molecular dynamics simulations is proposed. This is called the “Common Hits Approach” and it consists of extracting representative pharmacophores from MD simulations, screening the database with each one and scoring retrieved molecules by counting how many times they are retrieved with each pharmacophore model.
The results in the study show that this approach is superior to using the pharmacophore model from the protein structure without MD, and it is also better than choosing the pharmacophore model that appears the most in the MD simulations.
Wieder, Marcus, Arthur Garon, Ugo Perricone, Stefan Boresch, Thomas Seidel, Anna Maria Almerico, and Thierry Langer. “Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations.” Journal of Chemical Information and Modeling 57, no. 2 (2017): 365–85.
An approach to improve the results from virtual screening using pharmacophores obtained from molecular dynamics simulations is proposed. This is called the “Common Hits Approach” and it consists of extracting representative pharmacophores from MD simulations, screening the database with each one and scoring retrieved molecules by counting how many times they are retrieved with each pharmacophore model.
The results in the study show that this approach is superior to using the pharmacophore model from the protein structure without MD, and it is also better than choosing the pharmacophore model that appears the most in the MD simulations.