Open3DALIGN: an open-source software aimed at unsupervised ligand alignment

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Standard

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 tidsskriftTidsskriftartikelForskningfagfællebedømt

Harvard

Tosco, P, Balle, T & Shiri, F 2011, 'Open3DALIGN: an open-source software aimed at unsupervised ligand alignment', Journal of Computer - Aided Molecular Design, bind 25, nr. 8, s. 777-783. https://doi.org/10.1007/s10822-011-9462-9

APA

Tosco, P., Balle, T., & Shiri, F. (2011). Open3DALIGN: an open-source software aimed at unsupervised ligand alignment. Journal of Computer - Aided Molecular Design, 25(8), 777-783. https://doi.org/10.1007/s10822-011-9462-9

Vancouver

Tosco P, Balle T, Shiri F. Open3DALIGN: an open-source software aimed at unsupervised ligand alignment. Journal of Computer - Aided Molecular Design. 2011 jul 27;25(8):777-783. https://doi.org/10.1007/s10822-011-9462-9

Author

Tosco, Paolo ; Balle, Thomas ; Shiri, Fereshteh. / Open3DALIGN : an open-source software aimed at unsupervised ligand alignment. I: Journal of Computer - Aided Molecular Design. 2011 ; Bind 25, Nr. 8. s. 777-783.

Bibtex

@article{abbf93b6a94b403387444a9aa2020464,
title = "Open3DALIGN: an open-source software aimed at unsupervised ligand alignment",
abstract = "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.",
keywords = "Former Faculty of Pharmaceutical Sciences",
author = "Paolo Tosco and Thomas Balle and Fereshteh Shiri",
note = "Keywords: cheminformatics, alignment, superposition, pharmacophore",
year = "2011",
month = jul,
day = "27",
doi = "10.1007/s10822-011-9462-9",
language = "English",
volume = "25",
pages = "777--783",
journal = "Journal of Computer - Aided Molecular Design",
issn = "0920-654X",
publisher = "Springer",
number = "8",

}

RIS

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