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Results: 1 to 20 of 99

1.

Insights into the interactions between maleimide derivates and GSK3β combining molecular docking and QSAR.

Quesada-Romero L, Mena-Ulecia K, Tiznado W, Caballero J.

PLoS One. 2014 Jul 10;9(7):e102212. doi: 10.1371/journal.pone.0102212. eCollection 2014.

PMID:
25010341
[PubMed - in process]
Free PMC Article
2.

Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3β.

Quesada-Romero L, Caballero J.

Mol Divers. 2014 Feb;18(1):149-59. doi: 10.1007/s11030-013-9483-5. Epub 2013 Oct 1.

PMID:
24081608
[PubMed - indexed for MEDLINE]
3.

Binding studies and quantitative structure-activity relationship of 3-amino-1H-indazoles as inhibitors of GSK3β.

Caballero J, Zilocchi S, Tiznado W, Collina S, Rossi D.

Chem Biol Drug Des. 2011 Oct;78(4):631-41. doi: 10.1111/j.1747-0285.2011.01186.x. Epub 2011 Aug 25.

PMID:
21756288
[PubMed - indexed for MEDLINE]
4.

Molecular docking and 3D-QSAR study on 4-(1H-indazol-4-yl) phenylamino and aminopyrazolopyridine urea derivatives as kinase insert domain receptor (KDR) inhibitors.

Wu X, Wu S, Chen WH.

J Mol Model. 2012 Mar;18(3):1207-18. doi: 10.1007/s00894-011-1146-9. Epub 2011 Jun 22.

PMID:
21695506
[PubMed - indexed for MEDLINE]
5.

3D QSAR and molecular docking studies of benzimidazole derivatives as hepatitis C virus NS5B polymerase inhibitors.

Patel PD, Patel MR, Kaushik-Basu N, Talele TT.

J Chem Inf Model. 2008 Jan;48(1):42-55. Epub 2007 Dec 13.

PMID:
18076152
[PubMed - indexed for MEDLINE]
6.

Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors.

Caballero J, Quiliano M, Alzate-Morales JH, Zimic M, Deharo E.

J Comput Aided Mol Des. 2011 Apr;25(4):349-69. doi: 10.1007/s10822-011-9425-1. Epub 2011 Apr 13.

PMID:
21487786
[PubMed - indexed for MEDLINE]
7.

Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations.

Durdagi S, Mavromoustakos T, Chronakis N, Papadopoulos MG.

Bioorg Med Chem. 2008 Dec 1;16(23):9957-74. doi: 10.1016/j.bmc.2008.10.039. Epub 2008 Oct 22.

PMID:
18996019
[PubMed - indexed for MEDLINE]
8.

Glycogen synthase kinase-3 inhibition by 3-anilino-4-phenylmaleimides: insights from 3D-QSAR and docking.

Prasanna S, Daga PR, Xie A, Doerksen RJ.

J Comput Aided Mol Des. 2009 Feb;23(2):113-27. doi: 10.1007/s10822-008-9244-1. Epub 2008 Oct 7.

PMID:
18839067
[PubMed - indexed for MEDLINE]
9.

3D-QSAR and molecular docking studies on derivatives of MK-0457, GSK1070916 and SNS-314 as inhibitors against Aurora B kinase.

Zhang B, Li Y, Zhang H, Ai C.

Int J Mol Sci. 2010 Nov 2;11(11):4326-47. doi: 10.3390/ijms11114326.

PMID:
21151441
[PubMed - indexed for MEDLINE]
Free PMC Article
10.

Docking-based 3D-QSAR study of pyridyl aminothiazole derivatives as checkpoint kinase 1 inhibitors.

Balupuri A, Balasubramanian PK, Gadhe CG, Cho SJ.

SAR QSAR Environ Res. 2014;25(8):651-71. doi: 10.1080/1062936X.2014.923040. Epub 2014 Jun 9.

PMID:
24911214
[PubMed - in process]
11.

CoMFA and CoMSIA 3D-QSAR analysis of DMDP derivatives as anti-cancer agents.

Srivastava V, Kumar A, Mishra BN, Siddiqi MI.

Bioinformation. 2008 Jun 27;2(9):384-91.

PMID:
18795111
[PubMed]
Free PMC Article
12.

3D-QSAR (CoMFA and CoMSIA) and pharmacophore (GALAHAD) studies on the differential inhibition of aldose reductase by flavonoid compounds.

Caballero J.

J Mol Graph Model. 2010 Nov;29(3):363-71. doi: 10.1016/j.jmgm.2010.08.005. Epub 2010 Sep 21.

PMID:
20863730
[PubMed - indexed for MEDLINE]
13.

Pharmacophore modeling, virtual screening and 3D-QSAR studies of 5-tetrahydroquinolinylidine aminoguanidine derivatives as sodium hydrogen exchanger inhibitors.

Bhatt HG, Patel PK.

Bioorg Med Chem Lett. 2012 Jun 1;22(11):3758-65. doi: 10.1016/j.bmcl.2012.04.012. Epub 2012 Apr 13.

PMID:
22546667
[PubMed - indexed for MEDLINE]
14.

Molecular modeling studies of phenoxypyrimidinyl imidazoles as p38 kinase inhibitors using QSAR and docking.

Ravindra GK, Achaiah G, Sastry GN.

Eur J Med Chem. 2008 Apr;43(4):830-8. Epub 2007 Jul 6.

PMID:
17706839
[PubMed - indexed for MEDLINE]
15.

3D QSAR for GSK-3beta inhibition by indirubin analogues.

Zhang N, Jiang Y, Zou J, Zhang B, Jin H, Wang Y, Yu Q.

Eur J Med Chem. 2006 Mar;41(3):373-8. Epub 2006 Jan 25.

PMID:
16442187
[PubMed - indexed for MEDLINE]
16.

Molecular docking and 3D-QSAR studies of HIV-1 protease inhibitors.

Khedkar VM, Ambre PK, Verma J, Shaikh MS, Pissurlenkar RR, Coutinho EC.

J Mol Model. 2010 Jul;16(7):1251-68. doi: 10.1007/s00894-009-0636-5. Epub 2010 Jan 13.

PMID:
20069323
[PubMed - indexed for MEDLINE]
17.

P56(lck) kinase inhibitor studies: a 3D QSAR approach towards designing new drugs from flavonoid derivatives.

Gunda SK, Narasimha SK, Shaik M.

Int J Comput Biol Drug Des. 2014;7(2-3):278-94. doi: 10.1504/IJCBDD.2014.061648. Epub 2014 May 28.

PMID:
24878734
[PubMed - indexed for MEDLINE]
18.
19.

3D QSAR CoMFA/CoMSIA and docking studies on azole dione derivatives, as anti-cancer inhibitors.

Anugolu RK, Gunda SK, Mahmood S.

Int J Comput Biol Drug Des. 2012;5(2):111-36. doi: 10.1504/IJCBDD.2012.048280. Epub 2012 Jul 31.

PMID:
22854121
[PubMed - indexed for MEDLINE]
20.

3D-QSAR studies of Checkpoint Kinase Weel inhibitors based on molecular docking, CoMFA and CoMSIA.

Yi P, Fang X, Qiu M.

Eur J Med Chem. 2008 May;43(5):925-38. Epub 2007 Aug 14.

PMID:
17698256
[PubMed - indexed for MEDLINE]

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