Automated molecule editing in molecular design.
J Comput Aided Mol Des
; 27(8): 655-64, 2013 Aug.
Article
em En
| MEDLINE
| ID: mdl-24002455
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.
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1
Base de dados:
MEDLINE
Assunto principal:
Desenho Assistido por Computador
Idioma:
En
Ano de publicação:
2013
Tipo de documento:
Article