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...

Volledige beschrijving

Bewaard in:
Bibliografische gegevens
Hoofdauteurs: Eric W. Bell, Yang Zhang
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: BMC 2019-06-01
Reeks:Journal of Cheminformatics
Onderwerpen:
Symmetric molecules
Protein–ligand docking
Ligand pose comparison
Online toegang:http://link.springer.com/article/10.1186/s13321-019-0362-7
Tags: Voeg label toe
Geen labels, Wees de eerste die dit record labelt!

Gelijkaardige items