CycloPs : generating virtual libraries of cyclized and constrained peptides including nonnatural amino acids

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dc.contributor.author Duffy, Fergal J.
dc.contributor.author Verniere, Mélanie
dc.contributor.author Devocelle, Marc
dc.contributor.author Bernard, Elise
dc.contributor.author Shields, Denis C.
dc.contributor.author Chubb, Anthony J.
dc.date.accessioned 2011-06-28T13:33:56Z
dc.date.available 2011-06-28T13:33:56Z
dc.date.copyright 2011 American Chemical Society en
dc.date.issued 2011-03-24
dc.identifier.citation Journal of Chemical Information and Modelling en
dc.identifier.issn 1549-9596 (print)
dc.identifier.uri http://hdl.handle.net/10197/2987
dc.description.abstract We introduce CycloPs, software for the generation of virtual libraries of constrained peptides including natural and nonnatural commercially available amino acids. The software is written in the cross-platform Python programming language, and features include generating virtual libraries in one-dimensional SMILES and three-dimensional SDF formats, suitable for virtual screening. The stand-alone software is capable of filtering the virtual libraries using empirical measurements, including peptide synthesizability by standard peptide synthesis techniques, stability, and the druglike properties of the peptide. The software and accompanying Web interface is designed to enable the rapid generation of large, structurally diverse, synthesizable virtual libraries of constrained peptides quickly and conveniently, for use in virtual screening experiments. The stand-alone software, and the Web interface for evaluating these empirical properties of a single peptide, are available at http://bioware.ucd.ie. en
dc.description.sponsorship Science Foundation Ireland en
dc.format.extent 2860875 bytes
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher ACS Publications en
dc.relation.requires CASL Research Collection en
dc.relation.requires Conway Institute Research Collection en
dc.rights This document is the Accepted Manuscript version of a Published Work that appeared in final form in the Journal of Chemical Information and Modeling, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/ci100431r . en
dc.subject Constrained peptide en
dc.subject.lcsh Peptides--Electronic information resources en
dc.subject.lcsh Peptides--Software en
dc.subject.lcsh Digital libraries--Software en
dc.subject.mesh Libraries, Digital en
dc.subject.mesh Peptides en
dc.subject.mesh Software en
dc.title CycloPs : generating virtual libraries of cyclized and constrained peptides including nonnatural amino acids en
dc.type Journal Article en
dc.internal.availability Full text available en
dc.internal.webversions Publisher's version
dc.internal.webversions http://dx.doi.org/10.1021/ci100431r
dc.status Peer reviewed en
dc.identifier.volume 51 en
dc.identifier.issue 4 en
dc.identifier.startpage 829 en
dc.identifier.endpage 836 en
dc.identifier.doi 10.1021/ci100431r
dc.neeo.contributor Duffy|Fergal J.|aut|
dc.neeo.contributor Verniere|Mélanie|aut|
dc.neeo.contributor Devocelle|Marc|aut|
dc.neeo.contributor Bernard|Elise|aut|
dc.neeo.contributor Shields|Denis C.|aut|
dc.neeo.contributor Chubb|Anthony J.|aut|
dc.description.admin 12M embargo until 24/03/2012 - AV 17/06/2011 en


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