Automated molecule editing in molecular design

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 mat...

Full description

Saved in:
Bibliographic Details
Published in:Journal of computer-aided molecular design 2013-08, Vol.27 (8), p.655-664
Main Authors: Kenny, Peter W., Montanari, Carlos A., Prokopczyk, Igor M., Sala, Fernanda A., Sartori, Geraldo Rodrigues
Format: Article
Language:English
Subjects:
Animal Anatomy
Automated
Binding Sites
CAD
Chemical compounds
Chemistry
Chemistry and Materials Science
Computer aided design
Computer Applications in Chemistry
Histology
Ionization
Isomerism
Ligands
Molecular Conformation
Molecular Docking Simulation
Molecular structure
Morphology
Perspective
Physical Chemistry
Proteins - metabolism
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0920-654X
1573-4951
DOI:10.1007/s10822-013-9676-0