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Items: 1 to 20 of 88

1.

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.

2.

PubChem3D: Conformer generation.

Bolton EE, Kim S, Bryant SH.

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

3.

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.

4.

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.

5.

PubChem3D: Similar conformers.

Bolton EE, Kim S, Bryant SH.

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

6.

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.

7.

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.

8.

Conformational sampling for large-scale virtual screening: accuracy versus ensemble size.

Griewel A, Kayser O, Schlosser J, Rarey M.

J Chem Inf Model. 2009 Oct;49(10):2303-11. doi: 10.1021/ci9002415.

PMID:
19788252
9.

Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble.

Yongye AB, Bender A, Martínez-Mayorga K.

J Comput Aided Mol Des. 2010 Aug;24(8):675-86. doi: 10.1007/s10822-010-9365-1. Epub 2010 May 25.

10.

PubChem3D: Diversity of shape.

Bolton EE, Kim S, Bryant SH.

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

11.

Assessment of conformational ensemble sizes necessary for specific resolutions of coverage of conformational space.

Borodina YV, Bolton E, Fontaine F, Bryant SH.

J Chem Inf Model. 2007 Jul-Aug;47(4):1428-37. Epub 2007 Jun 15.

12.
13.

Freely available conformer generation methods: how good are they?

Ebejer JP, Morris GM, Deane CM.

J Chem Inf Model. 2012 May 25;52(5):1146-58. doi: 10.1021/ci2004658. Epub 2012 Apr 19.

PMID:
22482737
14.

Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation.

Liu X, Bai F, Ouyang S, Wang X, Li H, Jiang H.

BMC Bioinformatics. 2009 Mar 31;10:101. doi: 10.1186/1471-2105-10-101.

15.

Bioactive conformational biasing: a new method for focusing conformational ensembles on bioactive-like conformers.

Musafia B, Senderowitz H.

J Chem Inf Model. 2009 Nov;49(11):2469-80. doi: 10.1021/ci900163t.

PMID:
19824683
16.

Bioactive conformational generation of small molecules: a comparative analysis between force-field and multiple empirical criteria based methods.

Bai F, Liu X, Li J, Zhang H, Jiang H, Wang X, Li H.

BMC Bioinformatics. 2010 Nov 4;11:545. doi: 10.1186/1471-2105-11-545.

17.

The clinical effectiveness and cost-effectiveness of cardiac resynchronisation (biventricular pacing) for heart failure: systematic review and economic model.

Fox M, Mealing S, Anderson R, Dean J, Stein K, Price A, Taylor RS.

Health Technol Assess. 2007 Nov;11(47):iii-iv, ix-248. Review.

18.

Flexible ligand docking using conformational ensembles.

Lorber DM, Shoichet BK.

Protein Sci. 1998 Apr;7(4):938-50.

19.

Infrared and Raman spectra, conformational stability, vibrational assignment and ab initio calculations of methylvinyl silyl chloride.

Durig JR, Hur SW, Guirgis GA.

Spectrochim Acta A Mol Biomol Spectrosc. 2003 Sep;59(11):2449-71.

PMID:
12963442
20.

Conformational variability of solution nuclear magnetic resonance structures.

Bonvin AM, Brünger AT.

J Mol Biol. 1995 Jun 30;250(1):80-93.

PMID:
7602599
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