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Items: 1 to 20 of 72

1.

3D shape-based analysis of cell line-specific compound response in cancers.

He N, Wang X, Kim N, Lim JS, Yoon S.

J Mol Graph Model. 2013 Jun;43:41-6. doi: 10.1016/j.jmgm.2013.04.005.

PMID:
23685737
3.
4.

Synthesis and biological validation of novel pyrazole derivatives with anticancer activity guided by 3D-QSAR analysis.

Vujasinović I, Paravić-Radičević A, Mlinarić-Majerski K, Brajša K, Bertoša B.

Bioorg Med Chem. 2012 Mar 15;20(6):2101-10. doi: 10.1016/j.bmc.2012.01.032.

PMID:
22341245
5.

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.

6.

Unconventional 2D shape similarity method affords comparable enrichment as a 3D shape method in virtual screening experiments.

Ebalunode JO, Zheng W.

J Chem Inf Model. 2009 Jun;49(6):1313-20. doi: 10.1021/ci900015b.

PMID:
19480404
7.

Spatial chemical distance based on atomic property fields.

Grigoryan AV, Kufareva I, Totrov M, Abagyan RA.

J Comput Aided Mol Des. 2010 Mar;24(3):173-82. doi: 10.1007/s10822-009-9316-x.

8.

Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screens.

Tiikkainen P, Poso A, Kallioniemi O.

J Comput Aided Mol Des. 2009 Apr;23(4):227-39. doi: 10.1007/s10822-008-9253-0.

PMID:
19050828
9.

Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches.

Eckert H, Bajorath J.

Drug Discov Today. 2007 Mar;12(5-6):225-33. Review.

PMID:
17331887
10.

Discovery of small-molecule inhibitors of Bcl-2 through structure-based computer screening.

Enyedy IJ, Ling Y, Nacro K, Tomita Y, Wu X, Cao Y, Guo R, Li B, Zhu X, Huang Y, Long YQ, Roller PP, Yang D, Wang S.

J Med Chem. 2001 Dec 6;44(25):4313-24.

PMID:
11728179
11.

Exploration of 3D activity cliffs on the basis of compound binding modes and comparison of 2D and 3D cliffs.

Hu Y, Bajorath J.

J Chem Inf Model. 2012 Mar 26;52(3):670-7. doi: 10.1021/ci300033e.

PMID:
22394306
12.

AlgiMatrix™ based 3D cell culture system as an in-vitro tumor model for anticancer studies.

Godugu C, Patel AR, Desai U, Andey T, Sams A, Singh M.

PLoS One. 2013;8(1):e53708. doi: 10.1371/journal.pone.0053708.

13.

Dbtop: topomer similarity searching of conventional structure databases.

Cramer RD, Jilek RJ, Andrews KM.

J Mol Graph Model. 2002 Jun;20(6):447-62.

PMID:
12071279
15.

Cell line modeling for systems medicine in cancers (review).

Kim N, He N, Yoon S.

Int J Oncol. 2014 Feb;44(2):371-6. doi: 10.3892/ijo.2013.2202. Review.

16.

Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors.

Nettles JH, Jenkins JL, Bender A, Deng Z, Davies JW, Glick M.

J Med Chem. 2006 Nov 16;49(23):6802-10.

PMID:
17154510
17.

Synthesis and structure-activity relationships of 2-amino-1-aroylnaphthalene and 2-hydroxy-1-aroylnaphthalenes as potent antitubulin agents.

Reddy GR, Kuo CC, Tan UK, Coumar MS, Chang CY, Chiang YK, Lai MJ, Yeh JY, Wu SY, Chang JY, Liou JP, Hsieh HP.

J Med Chem. 2008 Dec 25;51(24):8163-7. doi: 10.1021/jm8008635.

PMID:
19053773
18.

Use of Quantitative Structure-Activity Relationship (QSAR) and ADMET prediction studies as screening methods for design of benzyl urea derivatives for anti-cancer activity.

Lokwani D, Bhandari S, Pujari R, Shastri P, Shelke G, Pawar V.

J Enzyme Inhib Med Chem. 2011 Jun;26(3):319-31. doi: 10.3109/14756366.2010.506437.

PMID:
20846089
19.

Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening.

Hu G, Kuang G, Xiao W, Li W, Liu G, Tang Y.

J Chem Inf Model. 2012 May 25;52(5):1103-13. doi: 10.1021/ci300030u.

PMID:
22551340
20.

Analysis of compound synergy in high-throughput cellular screens by population-based lifetime modeling.

Peifer M, Weiss J, Sos ML, Koker M, Heynck S, Netzer C, Fischer S, Rode H, Rauh D, Rahnenführer J, Thomas RK.

PLoS One. 2010 Jan 27;5(1):e8919. doi: 10.1371/journal.pone.0008919.

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