Essential Dynamics Ensemble Docking for Structure-Based GPCR Drug Discovery

Essential Dynamics Ensemble Docking for Structure-Based GPCR Drug Discovery

The lack of biologically relevant protein structures can hinder rational design of small molecules to target G protein-coupled receptors (GPCRs). While ensemble docking using multiple models of the protein target is a promising technique for structure-based drug discovery, model clustering and selec...

Full description

Bibliographic Details
Main Authors: Kyle McKay, Nicholas B. Hamilton, Jacob M. Remington, Severin T. Schneebeli, Jianing Li
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-06-01
Series:Frontiers in Molecular Biosciences
Subjects:
computer aided drug design
PAC1 receptor
antagonist
virtual screening
molecular dynamics
principal component analysis
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2022.879212/full

Internet

https://www.frontiersin.org/articles/10.3389/fmolb.2022.879212/full

Similar Items