Hierarchical Graph Representation of Pharmacophore Models

Hierarchical Graph Representation of Pharmacophore Models

For the investigation of protein-ligand interaction patterns, the current accessibility of a wide variety of sampling methods allows quick access to large-scale data. The main example is the intensive use of molecular dynamics simulations applied to crystallographic structures which provide dynamic...

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Bibliographic Details
Main Authors: Garon Arthur, Wieder Oliver, Bareis Klaus, Seidel Thomas, Ibis Gökhan, Bryant Sharon, Theret Isabelle, Ducrot Pierre, Langer Thierry
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-12-01
Series:Frontiers in Molecular Biosciences
Subjects:
pharmacophore modeling
protein structure
clustering
human glucokinase
hierarchical graph representation
protein ligand binding
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2020.599059/full

Internet

https://www.frontiersin.org/articles/10.3389/fmolb.2020.599059/full

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