ZINC: a free tool to discover chemistry for biology

Journal of Chemical Information and Modeling
John J IrwinRyan G Coleman

Abstract

ZINC is a free public resource for ligand discovery. The database contains over twenty million commercially available molecules in biologically relevant representations that may be downloaded in popular ready-to-dock formats and subsets. The Web site also enables searches by structure, biological activity, physical property, vendor, catalog number, name, and CAS number. Small custom subsets may be created, edited, shared, docked, downloaded, and conveyed to a vendor for purchase. The database is maintained and curated for a high purchasing success rate and is freely available at zinc.docking.org.

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Citations

Apr 30, 2013·Journal of Computer-aided Molecular Design·Hao WangIan C Paterson
Aug 22, 2013·Journal of Computer-aided Molecular Design·P G PolishchukA Varnek
Sep 6, 2013·Journal of Molecular Graphics & Modelling·Dandan HuangGuizhao Liang
Nov 10, 2013·Journal of Molecular Graphics & Modelling·Xiaofeng JiMi Sun
Nov 14, 2012·Journal of Chemical Information and Modeling·K VanommeslaegheA D MacKerell
Feb 26, 2013·Journal of Chemical Information and Modeling·Tian ZhuKirk E Hevener
Apr 3, 2013·Journal of Chemical Information and Modeling·Ashutosh KumarKam Y J Zhang
Jul 25, 2013·Journal of Chemical Information and Modeling·Ragul GowthamanJohn Karanicolas
Jul 3, 2013·Journal of Chemical Information and Modeling·Martin Vogt, Jürgen Bajorath
Aug 21, 2013·Journal of Chemical Information and Modeling·Maria Letizia BarrecaVioletta Cecchetti
Dec 18, 2013·Journal of Chemical Information and Modeling·Trayder ThomasElizabeth Yuriev
Apr 4, 2013·Journal of the American Chemical Society·Aaron M VirshupDavid N Beratan
Jan 11, 2013·Journal of Medicinal Chemistry·Anna KohlmannDavid C Dalgarno
Feb 20, 2013·Journal of Medicinal Chemistry·Akihiro KobeKouhei Tsumoto
Oct 25, 2013·Journal of Medicinal Chemistry·Gerald MaggioraJürgen Bajorath
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Jan 8, 2013·Nature Methods·Henry LinBrian K Shoichet
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Oct 23, 2012·Nucleic Acids Research·Joanna L SharmanUNKNOWN NC-IUPHAR
May 17, 2013·Nucleic Acids Research·Xuchang OuyangChee Keong Kwoh
Jul 28, 2013·Molecular Pharmacology·Andrew C KruseBrian K Shoichet
Jul 16, 2013·Journal of Cheminformatics·Xiaohui QuJoao Aires-de-Sousa
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Jul 18, 2014·PLoS Computational Biology·Rocio Rebollido-RiosDaniel Hoffmann
Aug 27, 2013·PloS One·Karen R KharJohn Karanicolas
Oct 8, 2013·PloS One·Ryan G ColemanBrian K Shoichet
Jan 30, 2014·PloS One·Hongjian LiMan-Hon Wong
May 2, 2014·Nucleic Acids Research·Mahendra Awale, Jean-Louis Reymond
May 6, 2014·Nucleic Acids Research·David GfellerVincent Zoete

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Methods Mentioned

BETA
surface plasmon resonance

Software Mentioned

ChEMBL12
ChemBridge
Molinspiration
Chimera
flexibase
JKlustor
ZINC
Omega
MOL2
Vitas

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