Display Settings:

Format
Items per page
Sort by

Send to:

Choose Destination

Results: 1 to 20 of 105

1.

Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4.

Mysinger MM, Weiss DR, Ziarek JJ, Gravel S, Doak AK, Karpiak J, Heveker N, Shoichet BK, Volkman BF.

Proc Natl Acad Sci U S A. 2012 Apr 3;109(14):5517-22. doi: 10.1073/pnas.1120431109. Epub 2012 Mar 19.

PMID:
22431600
[PubMed - indexed for MEDLINE]
Free PMC Article
2.

Ligand discovery from a dopamine D3 receptor homology model and crystal structure.

Carlsson J, Coleman RG, Setola V, Irwin JJ, Fan H, Schlessinger A, Sali A, Roth BL, Shoichet BK.

Nat Chem Biol. 2011 Sep 18;7(11):769-78. doi: 10.1038/nchembio.662.

PMID:
21926995
[PubMed - indexed for MEDLINE]
Free PMC Article
3.

Muscarinic receptors as model targets and antitargets for structure-based ligand discovery.

Kruse AC, Weiss DR, Rossi M, Hu J, Hu K, Eitel K, Gmeiner P, Wess J, Kobilka BK, Shoichet BK.

Mol Pharmacol. 2013 Oct;84(4):528-40. doi: 10.1124/mol.113.087551. Epub 2013 Jul 25.

PMID:
23887926
[PubMed - indexed for MEDLINE]
Free PMC Article
4.

Optimized method of G-protein-coupled receptor homology modeling: its application to the discovery of novel CXCR7 ligands.

Yoshikawa Y, Oishi S, Kubo T, Tanahara N, Fujii N, Furuya T.

J Med Chem. 2013 Jun 13;56(11):4236-51. doi: 10.1021/jm400307y. Epub 2013 May 29.

PMID:
23656360
[PubMed - indexed for MEDLINE]
5.

Fragment-based optimization of small molecule CXCL12 inhibitors for antagonizing the CXCL12/CXCR4 interaction.

Ziarek JJ, Liu Y, Smith E, Zhang G, Peterson FC, Chen J, Yu Y, Chen Y, Volkman BF, Li R.

Curr Top Med Chem. 2012;12(24):2727-40.

PMID:
23368099
[PubMed - indexed for MEDLINE]
Free PMC Article
6.

Minimalist hybrid ligand/receptor-based pharmacophore model for CXCR4 applied to a small-library of marine natural products led to the identification of phidianidine a as a new CXCR4 ligand exhibiting antagonist activity.

Vitale RM, Gatti M, Carbone M, Barbieri F, Felicità V, Gavagnin M, Florio T, Amodeo P.

ACS Chem Biol. 2013 Dec 20;8(12):2762-70. doi: 10.1021/cb400521b. Epub 2013 Oct 30.

PMID:
24102412
[PubMed - indexed for MEDLINE]
7.

Structure-based discovery of beta2-adrenergic receptor ligands.

Kolb P, Rosenbaum DM, Irwin JJ, Fung JJ, Kobilka BK, Shoichet BK.

Proc Natl Acad Sci U S A. 2009 Apr 21;106(16):6843-8. doi: 10.1073/pnas.0812657106. Epub 2009 Apr 2.

PMID:
19342484
[PubMed - indexed for MEDLINE]
Free PMC Article
8.

Critical analysis of the successes and failures of homology models of G protein-coupled receptors.

Bhattacharya S, Lam AR, Li H, Balaraman G, Niesen MJ, Vaidehi N.

Proteins. 2013 May;81(5):729-39. doi: 10.1002/prot.24195. Epub 2013 Feb 14.

PMID:
23042299
[PubMed - indexed for MEDLINE]
Free PMC Article
9.

Structure prediction of GPCRs using piecewise homologs and application to the human CCR5 chemokine receptor: validation through agonist and antagonist docking.

Arumugam K, Crouzy S, Chevigne A, Seguin-Devaux C, Schmit JC.

J Biomol Struct Dyn. 2014;32(8):1274-89. doi: 10.1080/07391102.2013.817952. Epub 2013 Jul 22.

PMID:
23869548
[PubMed - indexed for MEDLINE]
10.

The impact of molecular dynamics sampling on the performance of virtual screening against GPCRs.

Tarcsay A, Paragi G, Vass M, Jójárt B, Bogár F, Keserű GM.

J Chem Inf Model. 2013 Nov 25;53(11):2990-9. doi: 10.1021/ci400087b. Epub 2013 Oct 31.

PMID:
24116387
[PubMed - indexed for MEDLINE]
11.

Impact of the CXCR4 structure on docking-based virtual screening of HIV entry inhibitors.

Planesas JM, Pérez-Nueno VI, Borrell JI, Teixidó J.

J Mol Graph Model. 2012 Sep;38:123-36. doi: 10.1016/j.jmgm.2012.06.010. Epub 2012 Jul 3.

PMID:
23079643
[PubMed - indexed for MEDLINE]
12.

Structure-based discovery of A2A adenosine receptor ligands.

Carlsson J, Yoo L, Gao ZG, Irwin JJ, Shoichet BK, Jacobson KA.

J Med Chem. 2010 May 13;53(9):3748-55. doi: 10.1021/jm100240h.

PMID:
20405927
[PubMed - indexed for MEDLINE]
Free PMC Article
13.

Discovery and computer aided potency optimization of a novel class of small molecule CXCR4 antagonists.

Vinader V, Ahmet DS, Ahmed MS, Patterson LH, Afarinkia K.

PLoS One. 2013 Oct 18;8(10):e78744. doi: 10.1371/journal.pone.0078744. eCollection 2013.

PMID:
24205302
[PubMed - indexed for MEDLINE]
Free PMC Article
14.

Structural analysis of a novel small molecule ligand bound to the CXCL12 chemokine.

Smith EW, Liu Y, Getschman AE, Peterson FC, Ziarek JJ, Li R, Volkman BF, Chen Y.

J Med Chem. 2014 Nov 26;57(22):9693-9. doi: 10.1021/jm501194p. Epub 2014 Nov 13.

PMID:
25356720
[PubMed - indexed for MEDLINE]
15.

Structure-based drug screening for G-protein-coupled receptors.

Shoichet BK, Kobilka BK.

Trends Pharmacol Sci. 2012 May;33(5):268-72. doi: 10.1016/j.tips.2012.03.007. Epub 2012 Apr 13. Review.

PMID:
22503476
[PubMed - indexed for MEDLINE]
Free PMC Article
16.

Structure-based development of antagonists for chemokine receptor CXCR4.

Zhang C, Hou T, Feng Z, Li Y.

Curr Comput Aided Drug Des. 2013 Mar;9(1):60-75. Review.

PMID:
22734712
[PubMed - indexed for MEDLINE]
17.

Comparison of ligand-based and receptor-based virtual screening of HIV entry inhibitors for the CXCR4 and CCR5 receptors using 3D ligand shape matching and ligand-receptor docking.

Pérez-Nueno VI, Ritchie DW, Rabal O, Pascual R, Borrell JI, Teixidó J.

J Chem Inf Model. 2008 Mar;48(3):509-33. doi: 10.1021/ci700415g. Epub 2008 Feb 26.

PMID:
18298095
[PubMed - indexed for MEDLINE]
18.

Fluorescent CXCL12AF647 as a novel probe for nonradioactive CXCL12/CXCR4 cellular interaction studies.

Hatse S, Princen K, Liekens S, Vermeire K, De Clercq E, Schols D.

Cytometry A. 2004 Oct;61(2):178-88.

PMID:
15382150
[PubMed - indexed for MEDLINE]
Free Article
19.

Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.

Wu B, Chien EY, Mol CD, Fenalti G, Liu W, Katritch V, Abagyan R, Brooun A, Wells P, Bi FC, Hamel DJ, Kuhn P, Handel TM, Cherezov V, Stevens RC.

Science. 2010 Nov 19;330(6007):1066-71. doi: 10.1126/science.1194396. Epub 2010 Oct 7.

PMID:
20929726
[PubMed - indexed for MEDLINE]
Free PMC Article
20.

Limits of ligand selectivity from docking to models: in silico screening for A(1) adenosine receptor antagonists.

Kolb P, Phan K, Gao ZG, Marko AC, Sali A, Jacobson KA.

PLoS One. 2012;7(11):e49910. doi: 10.1371/journal.pone.0049910. Epub 2012 Nov 21.

PMID:
23185482
[PubMed - indexed for MEDLINE]
Free PMC Article

Display Settings:

Format
Items per page
Sort by

Send to:

Choose Destination

Supplemental Content

Write to the Help Desk