Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c01142
Abstract: Predicting the correct pose of a ligand binding to a protein and its associated binding affinity is of great importance in computer-aided drug discovery. A number of approaches have been developed to these ends, ranging… read more here.
Keywords: binding pose; ligand binding; ligand; binding poses ... See more keywords
Computational Prediction of the Binding Pose of Metal-Binding Pharmacophores.
Sign Up to like & getrecommendations! Published in 2022 at "ACS medicinal chemistry letters"
DOI: 10.1021/acsmedchemlett.1c00584
Abstract: Computational modeling of inhibitors for metalloenzymes in virtual drug development campaigns has proven challenging. To overcome this limitation, a technique for predicting the binding pose of metal-binding pharmacophores (MBPs) is presented. Using a combination of… read more here.
Keywords: pose metal; binding; binding pose; binding pharmacophores ... See more keywords
The Preferable Binding Pose of Canonical Butyrylcholinesterase Substrates Is Unproductive for Echothiophate
Sign Up to like & getrecommendations! Published in 2018 at "Acta Naturae"
DOI: 10.32607/20758251-2018-10-4-121-124
Abstract: In this paper, we, for the first time, describe the interaction between the butyrylcholinesterase enzyme and echothiophate, a popular model compound and an analogue of the chemical warfare agents VX and VR, at the atomistic… read more here.
Keywords: binding pose; butyrylcholinesterase; echothiophate; preferable binding ... See more keywords