Acta Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY
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Acta Cryst.
(2014).
D
70
,
1844-1853
https://doi.org/10.1107/S1399004714008578
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Automated identification of crystallographic ligands using sparse-density representations
C. G. Carolan
and
V. S. Lamzin
A novel procedure for identifying ligands in macromolecular crystallographic electron-density maps is introduced. Density clusters in such maps can be rapidly attributed to one of 82 different ligands in an automated manner.
Keywords:
macromolecular X-ray crystallography
;
ligands
;
drug design
;
shape descriptors
.
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