Using ZINC to acquire a virtual screening library
- PMID: 18551414
- DOI: 10.1002/0471250953.bi1406s22
Using ZINC to acquire a virtual screening library
Abstract
The ZINC database of commercially available compounds contains biologically relevant representations of purchasable compounds in ready-to-screen formats. ZINC uses catalogs from over 50 compound vendors, changing from time to time to reflect newly available compounds and depleted stock. ZINC is available in subsets that reflect current opinion in the field such as "fragment-like" and "lead-like," and has a facility to create additional small ad hoc subsets. ZINC has a search facility, as well as a service to process molecules that are not in ZINC by uploading them to a server.
Copyright 2008 by John Wiley & Sons, Inc.
Similar articles
-
Using ChemBank to probe chemical biology.Curr Protoc Bioinformatics. 2008 Jun;Chapter 14:14.5.1-14.5.26. doi: 10.1002/0471250953.bi1405s22. Curr Protoc Bioinformatics. 2008. PMID: 18551413 Review.
-
Replication and update of molecular biology databases.IEEE Trans Nanobioscience. 2007 Jun;6(2):131-5. doi: 10.1109/tnb.2007.897468. IEEE Trans Nanobioscience. 2007. PMID: 17695747
-
ZINC--a free database of commercially available compounds for virtual screening.J Chem Inf Model. 2005 Jan-Feb;45(1):177-82. doi: 10.1021/ci049714+. J Chem Inf Model. 2005. PMID: 15667143 Free PMC article.
-
sMOL Explorer: an open source, web-enabled database and exploration tool for Small MOLecules datasets.Bioinformatics. 2007 Sep 15;23(18):2498-500. doi: 10.1093/bioinformatics/btm363. Epub 2007 Jul 27. Bioinformatics. 2007. PMID: 17660205
-
Seeing data: new methods for understanding information.IEEE Comput Graph Appl. 2004 May-Jun;24(3):6-12. doi: 10.1109/mcg.2004.1297004. IEEE Comput Graph Appl. 2004. PMID: 15628066 Review. No abstract available.
Cited by
-
Repositioning of Thiourea-Containing Drugs as Tyrosinase Inhibitors.Int J Mol Sci. 2015 Dec 2;16(12):28534-48. doi: 10.3390/ijms161226114. Int J Mol Sci. 2015. PMID: 26633377 Free PMC article.
-
Thiopurine Drugs Repositioned as Tyrosinase Inhibitors.Int J Mol Sci. 2017 Dec 28;19(1):77. doi: 10.3390/ijms19010077. Int J Mol Sci. 2017. PMID: 29283382 Free PMC article.
-
Virtual Screening with AutoDock: Theory and Practice.Expert Opin Drug Discov. 2010 Jun 1;5(6):597-607. doi: 10.1517/17460441.2010.484460. Expert Opin Drug Discov. 2010. PMID: 21532931 Free PMC article.
-
MetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous Metabolites.Front Pharmacol. 2016 Aug 22;7:266. doi: 10.3389/fphar.2016.00266. eCollection 2016. Front Pharmacol. 2016. PMID: 27597830 Free PMC article.
-
Leishmania mexicana Trypanothione Reductase Inhibitors: Computational and Biological Studies.Molecules. 2019 Sep 4;24(18):3216. doi: 10.3390/molecules24183216. Molecules. 2019. PMID: 31487860 Free PMC article.
References
Literature Cited
References
-
- Gasteiger, J., Rudolph, C., and Sadowski, J. 1990. Automatic generation of 3D-atomic coordinates for organic molecules. Tetrahedron Comput. Methods 3:537-547.
-
- Ihlenfeldt, W.D., Takahasi, Y., Abe, H., and Sasaki, S. 1992. In Daijuukagakutouronkai Dainijuukai Kouzoukasseisoukan Shinpojiumu Kouenyoushishuu (K. Machida and T. Nishioka, eds.) pp. 102-105. Kyoto University Press, Kyoto, Japan.
-
- Keiser, M.J., Rother, B.L., Armbruster, B.N., Ernsberger, P., Irwin, J.J., and Shoichet, B.K. 2007. Relating protein pharmacology by ligand chemistry. Nat. Biotechnol. 25:197-206.
Key References
-
- Huang, N., Shoichet, B.K., and Irwin, J.J. 2006. Benchmarking sets for molecular docking. J. Med. Chem. 49:6789-6801.
-
- Irwin, J.J. 2006. How good is your screening library? Curr. Opin. Chem. Biol. 10:352-356.
-
- Irwin, J.J. and Shoichet, B.K. 2005. ZINC: A database of commercially available compounds for virtual screening. J. Chem. Inf. Model 45:177-182.
Publication types
MeSH terms
Substances
Grants and funding
LinkOut - more resources
Full Text Sources
Other Literature Sources
Medical