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2011 ; 2011
(ä): 13-18
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English Wikipedia
bcl::Cluster : A method for clustering biological molecules coupled with
visualization in the Pymol Molecular Graphics System
#MMPMID27818847
Alexander N
; Woetzel N
; Meiler J
IEEE Int Conf Comput Adv Bio Med Sci
2011[Feb]; 2011
(ä): 13-18
PMID27818847
show ga
Clustering algorithms are used as data analysis tools in a wide variety of
applications in Biology. Clustering has become especially important in protein
structure prediction and virtual high throughput screening methods. In protein
structure prediction, clustering is used to structure the conformational space of
thousands of protein models. In virtual high throughput screening, databases with
millions of drug-like molecules are organized by structural similarity, e.g.
common scaffolds. The tree-like dendrogram structure obtained from hierarchical
clustering can provide a qualitative overview of the results, which is important
for focusing detailed analysis. However, in practice it is difficult to relate
specific components of the dendrogram directly back to the objects of which it is
comprised and to display all desired information within the two dimensions of the
dendrogram. The current work presents a hierarchical agglomerative clustering
method termed bcl::Cluster. bcl::Cluster utilizes the Pymol Molecular Graphics
System to graphically depict dendrograms in three dimensions. This allows
simultaneous display of relevant biological molecules as well as additional
information about the clusters and the members comprising them.