title: Automated molecule editing in molecular design.
abstract: The ability to modify chemical structures in an automated and controlled manner is useful in molecular design. This Perspective introduces the MUDO molecule editor and shows how automated molecule editing can be used to standardize structures, enumerate tautomeric and ionization states, identify matched molecular pairs. Unlike its predecessor Leatherface, MUDO can also process 3D structures and this capability can be used to link non-covalently docked ligands to proteins.
authors.affiliation: Grupo de Estudos em Química Medicinal (NEQUIMED), Instituto de Química de São Carlos, Universidade de São Paulo, Av. Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil, pwk.pub.2008@gmail.com.
authors.forename: Peter W
authors.initials: PW
authors.lastname: Kenny
authors.forename: Carlos A
authors.initials: CA
authors.lastname: Montanari
authors.forename: Igor M
authors.initials: IM
authors.lastname: Prokopczyk
authors.forename: Fernanda A
authors.initials: FA
authors.lastname: Sala
authors.forename: Geraldo Rodrigues
authors.initials: GR
authors.lastname: Sartori
mesh_terms: D001665:Binding Sites; D017076:Computer-Aided Design; D007536:Isomerism; D008024:Ligands; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D011506:Proteins / Q000378:metabolism
chemical_list: D008024:Ligands; D011506:Proteins