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Items: 1 to 20 of 135

1.

Investigating the correlations among the chemical structures, bioactivity profiles and molecular targets of small molecules.

Cheng T, Wang Y, Bryant SH.

Bioinformatics. 2010 Nov 15;26(22):2881-8. doi: 10.1093/bioinformatics/btq550. Epub 2010 Oct 13.

2.

PubChem: a public information system for analyzing bioactivities of small molecules.

Wang Y, Xiao J, Suzek TO, Zhang J, Wang J, Bryant SH.

Nucleic Acids Res. 2009 Jul;37(Web Server issue):W623-33. doi: 10.1093/nar/gkp456. Epub 2009 Jun 4.

3.

An overview of the PubChem BioAssay resource.

Wang Y, Bolton E, Dracheva S, Karapetyan K, Shoemaker BA, Suzek TO, Wang J, Xiao J, Zhang J, Bryant SH.

Nucleic Acids Res. 2010 Jan;38(Database issue):D255-66. doi: 10.1093/nar/gkp965. Epub 2009 Nov 19.

4.

Quantitatively integrating molecular structure and bioactivity profile evidence into drug-target relationship analysis.

Xu T, Zhu R, Liu Q, Cao Z.

BMC Bioinformatics. 2012 May 4;13:75. doi: 10.1186/1471-2105-13-75.

5.

Identifying compound-target associations by combining bioactivity profile similarity search and public databases mining.

Cheng T, Li Q, Wang Y, Bryant SH.

J Chem Inf Model. 2011 Sep 26;51(9):2440-8. doi: 10.1021/ci200192v. Epub 2011 Aug 18.

6.

PubChem as a public resource for drug discovery.

Li Q, Cheng T, Wang Y, Bryant SH.

Drug Discov Today. 2010 Dec;15(23-24):1052-7. doi: 10.1016/j.drudis.2010.10.003. Epub 2010 Oct 21. Review.

7.

Collation and data-mining of literature bioactivity data for drug discovery.

Bellis LJ, Akhtar R, Al-Lazikani B, Atkinson F, Bento AP, Chambers J, Davies M, Gaulton A, Hersey A, Ikeda K, Krüger FA, Light Y, McGlinchey S, Santos R, Stauch B, Overington JP.

Biochem Soc Trans. 2011 Oct;39(5):1365-70. doi: 10.1042/BST0391365.

PMID:
21936816
8.

PubChem's BioAssay Database.

Wang Y, Xiao J, Suzek TO, Zhang J, Wang J, Zhou Z, Han L, Karapetyan K, Dracheva S, Shoemaker BA, Bolton E, Gindulyte A, Bryant SH.

Nucleic Acids Res. 2012 Jan;40(Database issue):D400-12. doi: 10.1093/nar/gkr1132. Epub 2011 Dec 2.

9.

PubChem Substance and Compound databases.

Kim S, Thiessen PA, Bolton EE, Chen J, Fu G, Gindulyte A, Han L, He J, He S, Shoemaker BA, Wang J, Yu B, Zhang J, Bryant SH.

Nucleic Acids Res. 2016 Jan 4;44(D1):D1202-13. doi: 10.1093/nar/gkv951. Epub 2015 Sep 22.

10.

The Text-mining based PubChem Bioassay neighboring analysis.

Han L, Suzek TO, Wang Y, Bryant SH.

BMC Bioinformatics. 2010 Nov 8;11:549. doi: 10.1186/1471-2105-11-549.

11.

Public Domain HTS Fingerprints: Design and Evaluation of Compound Bioactivity Profiles from PubChem's Bioassay Repository.

Helal KY, Maciejewski M, Gregori-Puigjané E, Glick M, Wassermann AM.

J Chem Inf Model. 2016 Feb 22;56(2):390-8. doi: 10.1021/acs.jcim.5b00498. Epub 2016 Jan 14.

PMID:
26898267
12.

A survey of across-target bioactivity results of small molecules in PubChem.

Han L, Wang Y, Bryant SH.

Bioinformatics. 2009 Sep 1;25(17):2251-5. doi: 10.1093/bioinformatics/btp380. Epub 2009 Jun 23.

13.

Polypharmacology directed compound data mining: identification of promiscuous chemotypes with different activity profiles and comparison to approved drugs.

Hu Y, Bajorath J.

J Chem Inf Model. 2010 Dec 27;50(12):2112-8. doi: 10.1021/ci1003637. Epub 2010 Nov 12.

PMID:
21070069
14.

PubChem structure-activity relationship (SAR) clusters.

Kim S, Han L, Yu B, Hähnke VD, Bolton EE, Bryant SH.

J Cheminform. 2015 Jul 7;7:33. doi: 10.1186/s13321-015-0070-x. eCollection 2015.

15.
16.

Data mining a small molecule drug screening representative subset from NIH PubChem.

Xie XQ, Chen JZ.

J Chem Inf Model. 2008 Mar;48(3):465-75. doi: 10.1021/ci700193u. Epub 2008 Feb 27.

PMID:
18302356
17.

A novel method for mining highly imbalanced high-throughput screening data in PubChem.

Li Q, Wang Y, Bryant SH.

Bioinformatics. 2009 Dec 15;25(24):3310-6. doi: 10.1093/bioinformatics/btp589. Epub 2009 Oct 13.

18.

GPCR ontology: development and application of a G protein-coupled receptor pharmacology knowledge framework.

Przydzial MJ, Bhhatarai B, Koleti A, Vempati U, Schürer SC.

Bioinformatics. 2013 Dec 15;29(24):3211-9. doi: 10.1093/bioinformatics/btt565. Epub 2013 Sep 29.

19.

Experimental studies of the Universal Chemical Key (UCK) algorithm on the NCI database of chemical compounds.

Grossman R, Kasturi P, Hamelberg D, Liu B.

Proc IEEE Comput Soc Bioinform Conf. 2003;2:244-50.

PMID:
16452799
20.

The CARLSBAD database: a confederated database of chemical bioactivities.

Mathias SL, Hines-Kay J, Yang JJ, Zahoransky-Kohalmi G, Bologa CG, Ursu O, Oprea TI.

Database (Oxford). 2013 Jun 21;2013:bat044. doi: 10.1093/database/bat044. Print 2013.

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