DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Cheminformatics"
DOI: 10.1186/s13321-019-0362-7
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… read more here.
Keywords: graph isomorphism; dockrmsd; rmsd calculation; symmetric molecules ... See more keywords