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...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Prif Awduron: Eric W. Bell, Yang Zhang
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: BMC 2019-06-01
Cyfres:Journal of Cheminformatics
Pynciau:
Symmetric molecules
Protein–ligand docking
Ligand pose comparison
Mynediad Ar-lein:http://link.springer.com/article/10.1186/s13321-019-0362-7
Tagiau: Ychwanegu Tag
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