Open3DALIGN: an open-source software aimed at unsupervised ligand alignment
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Open3DALIGN : an open-source software aimed at unsupervised ligand alignment. / Tosco, Paolo; Balle, Thomas; Shiri, Fereshteh.
I: Journal of Computer - Aided Molecular Design, Bind 25, Nr. 8, 27.07.2011, s. 777-783.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Open3DALIGN
T2 - an open-source software aimed at unsupervised ligand alignment
AU - Tosco, Paolo
AU - Balle, Thomas
AU - Shiri, Fereshteh
N1 - Keywords: cheminformatics, alignment, superposition, pharmacophore
PY - 2011/7/27
Y1 - 2011/7/27
N2 - An open-source, cross-platform software aimed at conformer generation and unsupervised rigid-body molecular alignment is presented. Different algorithms have been implemented to perform single and multi-conformation superimpositions on one or more templates. Alignments can be accomplished by matching pharmacophores, heavy atoms or a combination of the two. All methods have been successfully validated on eight comprehensive datasets previously gathered by Sutherland and co-workers. High computational performance has been attained through efficient parallelization of the code. The unsupervised nature of the alignment algorithms, together with its scriptable interface, make Open3DALIGN an ideal component of high-throughput, automated cheminformatics workflows.
AB - An open-source, cross-platform software aimed at conformer generation and unsupervised rigid-body molecular alignment is presented. Different algorithms have been implemented to perform single and multi-conformation superimpositions on one or more templates. Alignments can be accomplished by matching pharmacophores, heavy atoms or a combination of the two. All methods have been successfully validated on eight comprehensive datasets previously gathered by Sutherland and co-workers. High computational performance has been attained through efficient parallelization of the code. The unsupervised nature of the alignment algorithms, together with its scriptable interface, make Open3DALIGN an ideal component of high-throughput, automated cheminformatics workflows.
KW - Former Faculty of Pharmaceutical Sciences
U2 - 10.1007/s10822-011-9462-9
DO - 10.1007/s10822-011-9462-9
M3 - Journal article
C2 - 21792629
VL - 25
SP - 777
EP - 783
JO - Journal of Computer-Aided Molecular Design
JF - Journal of Computer-Aided Molecular Design
SN - 0920-654X
IS - 8
ER -
ID: 33803692