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Items: 1 to 20 of 79

1.

Neural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor Ligands.

Durrant JD, Carlson KE, Martin TA, Offutt TL, Mayne CG, Katzenellenbogen JA, Amaro RE.

J Chem Inf Model. 2015 Sep 28;55(9):1953-61. doi: 10.1021/acs.jcim.5b00241. Epub 2015 Sep 4.

2.

Consensus scoring criteria for improving enrichment in virtual screening.

Yang JM, Chen YF, Shen TW, Kristal BS, Hsu DF.

J Chem Inf Model. 2005 Jul-Aug;45(4):1134-46.

PMID:
16045308
3.

Molecular fingerprint-based artificial neural networks QSAR for ligand biological activity predictions.

Myint KZ, Wang L, Tong Q, Xie XQ.

Mol Pharm. 2012 Oct 1;9(10):2912-23. Epub 2012 Aug 31.

4.

Considerations in compound database preparation--"hidden" impact on virtual screening results.

Knox AJ, Meegan MJ, Carta G, Lloyd DG.

J Chem Inf Model. 2005 Nov-Dec;45(6):1908-19.

PMID:
16309298
5.

Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations.

Bissantz C, Folkers G, Rognan D.

J Med Chem. 2000 Dec 14;43(25):4759-67.

PMID:
11123984
6.

Identification of estrogen receptor α ligands with virtual screening techniques.

Niinivehmas SP, Manivannan E, Rauhamäki S, Huuskonen J, Pentikäinen OT.

J Mol Graph Model. 2016 Mar;64:30-39. doi: 10.1016/j.jmgm.2015.12.006. Epub 2016 Jan 4.

PMID:
26774287
7.

CoMSIA and docking study of rhenium based estrogen receptor ligand analogs.

Wolohan P, Reichert DE.

Steroids. 2007 Mar;72(3):247-60. Epub 2007 Feb 5. Review.

8.

NNScore: a neural-network-based scoring function for the characterization of protein-ligand complexes.

Durrant JD, McCammon JA.

J Chem Inf Model. 2010 Oct 25;50(10):1865-71. doi: 10.1021/ci100244v.

9.

Integrating medicinal chemistry, organic/combinatorial chemistry, and computational chemistry for the discovery of selective estrogen receptor modulators with Forecaster, a novel platform for drug discovery.

Therrien E, Englebienne P, Arrowsmith AG, Mendoza-Sanchez R, Corbeil CR, Weill N, Campagna-Slater V, Moitessier N.

J Chem Inf Model. 2012 Jan 23;52(1):210-24. doi: 10.1021/ci2004779. Epub 2011 Dec 15.

PMID:
22133077
10.

Identification of novel estrogen receptor alpha antagonists.

Shao D, Berrodin TJ, Manas E, Hauze D, Powers R, Bapat A, Gonder D, Winneker RC, Frail DE.

J Steroid Biochem Mol Biol. 2004 Apr;88(4-5):351-60.

PMID:
15145444
11.

Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors.

Kalid O, Toledo Warshaviak D, Shechter S, Sherman W, Shacham S.

J Comput Aided Mol Des. 2012 Nov;26(11):1217-28. doi: 10.1007/s10822-012-9611-9. Epub 2012 Sep 30.

PMID:
23053738
12.

A Screening Assay Cascade to Identify and Characterize Novel Selective Estrogen Receptor Downregulators (SERDs).

Callis R, Rabow A, Tonge M, Bradbury R, Challinor M, Roberts K, Jones K, Walker G.

J Biomol Screen. 2015 Jul;20(6):748-59. doi: 10.1177/1087057115580298. Epub 2015 Apr 7.

PMID:
25851036
13.

CoMFA and docking study of novel estrogen receptor subtype selective ligands.

Wolohan P, Reichert DE.

J Comput Aided Mol Des. 2003 May-Jun;17(5-6):313-28.

PMID:
14635724
14.
15.

Fragment-based lead discovery on G-protein-coupled receptors.

Visegrády A, Keserű GM.

Expert Opin Drug Discov. 2013 Jul;8(7):811-20. doi: 10.1517/17460441.2013.794135. Epub 2013 Apr 29. Review.

PMID:
23621346
16.

Hit identification and binding mode predictions by rigorous free energy simulations.

Michel J, Essex JW.

J Med Chem. 2008 Nov 13;51(21):6654-64. doi: 10.1021/jm800524s. Epub 2008 Oct 4.

PMID:
18834104
17.

Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets.

Chen Z, Li HL, Zhang QJ, Bao XG, Yu KQ, Luo XM, Zhu WL, Jiang HL.

Acta Pharmacol Sin. 2009 Dec;30(12):1694-708. doi: 10.1038/aps.2009.159. Epub 2009 Nov 23.

18.
19.

Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method.

van Lipzig MM, ter Laak AM, Jongejan A, Vermeulen NP, Wamelink M, Geerke D, Meerman JH.

J Med Chem. 2004 Feb 12;47(4):1018-30.

PMID:
14761204
20.

A multiplexed screening method for agonists and antagonists of the estrogen receptor protein.

Li Z, Yan M, Li Z, Vuki M, Wu D, Liu F, Zhong W, Zhang L, Xu D.

Anal Bioanal Chem. 2012 May;403(5):1373-84. doi: 10.1007/s00216-012-5933-7. Epub 2012 Mar 29.

PMID:
22453607

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