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
Design and synthesis of C 3-symmetric molecules bearing propellane moieties via cyclotrimerization and a ring-closing metathesis sequence
Sign Up to like & getrecommendations! Published in 2018 at "Beilstein Journal of Organic Chemistry"
DOI: 10.3762/bjoc.14.230
Abstract: We have developed an efficient synthetic strategy to assemble C 3-symmetric molecules containing propellane moieties as end groups and a benzene ring as a central core. The synthesis of these C 3-symmetric molecules involves simple… read more here.
Keywords: synthesis symmetric; cyclotrimerization ring; symmetric molecules; propellane moieties ... See more keywords