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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Bibliografiske detaljer
Main Authors: Eric W. Bell, Yang Zhang
Format: Artigo
Sprog:Inglês
Udgivet: BMC 2019-06-01
Serier:Journal of Cheminformatics
Fag:
Symmetric molecules
Protein–ligand docking
Ligand pose comparison
Online adgang:http://link.springer.com/article/10.1186/s13321-019-0362-7
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