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

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 artificial...

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Detalles Bibliográficos
Autores principales: Bell, Eric W., Zhang, Yang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6556049/
https://www.ncbi.nlm.nih.gov/pubmed/31175455
http://dx.doi.org/10.1186/s13321-019-0362-7