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Items: 1 to 20 of 90

1.

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.

2.

PubChem3D: Similar conformers.

Bolton EE, Kim S, Bryant SH.

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

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.

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.

6.

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.

7.

PubChem3D: Diversity of shape.

Bolton EE, Kim S, Bryant SH.

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

8.

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.

9.

PubChem3D: Conformer generation.

Bolton EE, Kim S, Bryant SH.

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

10.

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.

11.

Exploring molecular shape analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors.

Leonard JT, Roy K.

Eur J Med Chem. 2008 Jan;43(1):81-92. Epub 2007 Mar 14.

PMID:
17452064
12.

Fast 3D shape screening of large chemical databases through alignment-recycling.

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

Chem Cent J. 2007 Jun 6;1:12.

13.

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.

14.

Ultrafast Time-Resolved Emission and Absorption Spectra of meso-Pyridyl Porphyrins upon Soret Band Excitation Studied by Fluorescence Up-Conversion and Transient Absorption Spectroscopy.

Venkatesh Y, Venkatesan M, Ramakrishna B, Bangal PR.

J Phys Chem B. 2016 Sep 8;120(35):9410-21. doi: 10.1021/acs.jpcb.6b05767. Epub 2016 Aug 24.

PMID:
27494567
15.

Evaluation of molecular techniques in prediction and diagnosis of cytomegalovirus disease in immunocompromised patients.

Szczepura A, Westmoreland D, Vinogradova Y, Fox J, Clark M.

Health Technol Assess. 2006 Apr;10(10):1-176.

16.

The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix.

Kim H, Jang C, Yadav DK, Kim MH.

J Cheminform. 2017 Mar 23;9(1):21. doi: 10.1186/s13321-017-0208-0.

17.

[Volume and health outcomes: evidence from systematic reviews and from evaluation of Italian hospital data].

Amato L, Colais P, Davoli M, Ferroni E, Fusco D, Minozzi S, Moirano F, Sciattella P, Vecchi S, Ventura M, Perucci CA.

Epidemiol Prev. 2013 Mar-Jun;37(2-3 Suppl 2):1-100. Review. Italian.

18.

Molecular modeling for screening environmental chemicals for estrogenicity: use of the toxicant-target approach.

Rabinowitz JR, Little SB, Laws SC, Goldsmith MR.

Chem Res Toxicol. 2009 Sep;22(9):1594-602. doi: 10.1021/tx900135x.

PMID:
19715353
19.
20.

Improving liquid chromatography-tandem mass spectrometry determinations by modifying noise frequency spectrum between two consecutive wavelet-based low-pass filtering procedures.

Chen HP, Liao HJ, Huang CM, Wang SC, Yu SN.

J Chromatogr A. 2010 Apr 23;1217(17):2804-11. doi: 10.1016/j.chroma.2010.02.033. Epub 2010 Feb 24.

PMID:
20227706

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