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

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Paolo Tosco, Thomas Balle, Fereshteh Shiri

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.
OriginalsprogEngelsk
TidsskriftJournal of Computer - Aided Molecular Design
Vol/bind25
Udgave nummer8
Sider (fra-til)777-783
ISSN0920-654X
DOI
StatusUdgivet - 27 jul. 2011

Bibliografisk note

Keywords: cheminformatics, alignment, superposition, pharmacophore

ID: 33803692