AutoClickChem: Click Chemistry in Silico
Publication Date
March 15, 2012
Journal
PLOS Computational Biology
Authors
Jacob D. Durrant & J. Andrew Mc Cammon
Volume
8
Issue
3
Pages
e1002397
DOI
http://doi.org/10.1371/journal.pcbi.1002397
Publisher URL
http://journals.plos.org/ploscompbiol/article?id=10.1371%2Fjournal.pcbi.1002397
PubMed
http://www.ncbi.nlm.nih.gov/pubmed/22438795
PubMed Central
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3305364
Europe PMC
http://europepmc.org/abstract/MED/22438795
Web of Science
000302244000006
Scopus
84861148356
Mendeley
http://www.mendeley.com/research/autoclickchem-click-chemistry-silico
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CiteULike | Further Information

Mendeley | Further Information

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Scopus | Further Information

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Figshare

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  • {"files"=>["https://ndownloader.figshare.com/files/667372"], "description"=>"<p>“logP” refers to the estimated partition coefficient, “PSA” refers to the polar surface area, and “MR” refers to the molar refractivity.</p>", "links"=>[], "tags"=>["compounds", "azides", "alkynes", "reacted"], "article_id"=>337863, "categories"=>["Biochemistry", "Biological Sciences", "Chemistry", "Information And Computing Sciences"], "users"=>["Jacob D. Durrant", "J. Andrew McCammon"], "doi"=>"https://dx.doi.org/10.1371/journal.pcbi.1002397.t002", "stats"=>{"downloads"=>0, "page_views"=>6, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_To_demonstrate_the_diversity_of_the_compounds_generated_fifty_azides_and_fifty_alkynes_were_selected_at_random_and_reacted_in_silico_using_AutoClickChem_/337863", "title"=>"To demonstrate the diversity of the compounds generated, fifty azides and fifty alkynes were selected at random and reacted <i>in silico</i> using AutoClickChem.", "pos_in_sequence"=>0, "defined_type"=>3, "published_date"=>"2012-03-15 02:11:03"}
  • {"files"=>["https://ndownloader.figshare.com/files/341578", "https://ndownloader.figshare.com/files/341718", "https://ndownloader.figshare.com/files/341854", "https://ndownloader.figshare.com/files/341862", "https://ndownloader.figshare.com/files/341884"], "description"=>"<div><p>Academic researchers and many in industry often lack the financial resources available to scientists working in “big pharma.” High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both <em>in silico</em> screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions <em>in silico</em>. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, <em>in silico</em> modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the <em>pymolecule</em> toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the <em>pymolecule</em> toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from <a href=\"http://autoclickchem.ucsd.edu\">http://autoclickchem.ucsd.edu</a>.</p> </div>", "links"=>[], "tags"=>[], "article_id"=>127529, "categories"=>["Biochemistry", "Biological Sciences", "Chemistry", "Information And Computing Sciences"], "users"=>["Jacob D. Durrant", "J. Andrew McCammon"], "doi"=>["https://dx.doi.org/10.1371/journal.pcbi.1002397.s001", "https://dx.doi.org/10.1371/journal.pcbi.1002397.s002", "https://dx.doi.org/10.1371/journal.pcbi.1002397.s003", "https://dx.doi.org/10.1371/journal.pcbi.1002397.s004", "https://dx.doi.org/10.1371/journal.pcbi.1002397.s005"], "stats"=>{"downloads"=>19, "page_views"=>13, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/AutoClickChem_Click_Chemistry_in_Silico_/127529", "title"=>"AutoClickChem: Click Chemistry <em>in Silico</em>", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2012-03-15 02:05:29"}
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Relative Metric

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