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Items: 1 to 20 of 98

1.

Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis.

Kim S, Bolton EE, Bryant SH.

J Cheminform. 2012 Nov 7;4(1):28. doi: 10.1186/1758-2946-4-28.

2.

PubChem3D: Biologically relevant 3-D similarity.

Kim S, Bolton EE, Bryant SH.

J Cheminform. 2011 Jul 22;3(1):26. doi: 10.1186/1758-2946-3-26.

3.

PubChem3D: conformer ensemble accuracy.

Kim S, Bolton EE, Bryant SH.

J Cheminform. 2013 Jan 7;5(1):1. doi: 10.1186/1758-2946-5-1.

4.

PubChem3D: Similar conformers.

Bolton EE, Kim S, Bryant SH.

J Cheminform. 2011 May 9;3:13. doi: 10.1186/1758-2946-3-13.

5.

PubChem3D: a new resource for scientists.

Bolton EE, Chen J, Kim S, Han L, He S, Shi W, Simonyan V, Sun Y, Thiessen PA, Wang J, Yu B, Zhang J, Bryant SH.

J Cheminform. 2011 Sep 20;3(1):32. doi: 10.1186/1758-2946-3-32.

6.

PubChem3D: Shape compatibility filtering using molecular shape quadrupoles.

Kim S, Bolton EE, Bryant SH.

J Cheminform. 2011 Jul 20;3:25. doi: 10.1186/1758-2946-3-25.

7.

Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets.

Kim S, Bolton EE, Bryant SH.

J Cheminform. 2016 Nov 4;8:62. eCollection 2016.

8.

PubChem3D: Conformer generation.

Bolton EE, Kim S, Bryant SH.

J Cheminform. 2011 Jan 27;3(1):4. doi: 10.1186/1758-2946-3-4.

9.

PubChem3D: Diversity of shape.

Bolton EE, Kim S, Bryant SH.

J Cheminform. 2011 Mar 21;3:9. doi: 10.1186/1758-2946-3-9.

10.

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.

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.

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.

13.

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.

14.

Conformational search in enkephalin analogues containing a disulfide bond.

Froimowitz M.

Biopolymers. 1990;30(11-12):1011-25.

PMID:
2081263
15.

Target enhanced 2D similarity search by using explicit biological activity annotations and profiles.

Yu X, Geer LY, Han L, Bryant SH.

J Cheminform. 2015 Nov 17;7:55. doi: 10.1186/s13321-015-0103-5. eCollection 2015.

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.
18.

Representation of target-bound drugs by computed conformers: implications for conformational libraries.

Günther S, Senger C, Michalsky E, Goede A, Preissner R.

BMC Bioinformatics. 2006 Jun 9;7:293.

19.

Conformational-energy studies of tetrapeptide opiates. Candidate active and inactive conformations.

Loew G, Hashimoto G, Williamson L, Burt S, Anderson W.

Mol Pharmacol. 1982 Nov;22(3):667-77.

PMID:
7155126
20.

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