DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism

Abstract Comparison of ligand poses generated by protein–ligand docking programs has often been carried out with the assumption of direct atomic correspondence between ligand structures. However, this correspondence is not necessarily chemically relevant for symmetric molecules and can lead to an ar...

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Bibliographische Detailangaben
Hauptverfasser: Eric W. Bell, Yang Zhang
Format: Artigo
Sprache:Inglês
Veröffentlicht: BMC 2019-06-01
Schriftenreihe:Journal of Cheminformatics
Schlagworte:
Symmetric molecules
Protein–ligand docking
Ligand pose comparison
Online Zugang:http://link.springer.com/article/10.1186/s13321-019-0362-7
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