Browsing by Author "Monard, Gerald"

Now showing items 1-1 of 1

Assessing protein-ligand binding modes with computational tools: the case of PDE4B

Authors:Çifii, Gülşah; Aviyente, Viktorya; Akten, Ebru Demet; Monard, Gerald
Publisher and Date:(Springer, 2017)

In a first step in the discovery of novel potent inhibitor structures for the PDE4B family with limited side effects we present a protocol to rank newly designed molecules through the estimation of their IC values. Our protocol is based on reproducing the linear relationship between the logarithm of experimental IC values [(IC)] and their calculated binding free energies (). From 13 known PDE4B inhibitors we show here that (1) binding free energies obtained after a docking process by AutoDock are ...