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Results: 14

1.

Discovery of a novel selective PPARγ ligand with partial agonist binding properties by integrated in silico/in vitro work flow.

Kouskoumvekaki I, Petersen RK, Fratev F, Taboureau O, Nielsen TE, Oprea TI, Sonne SB, Flindt EN, Jónsdóttir SÓ, Kristiansen K.

J Chem Inf Model. 2013 Apr 22;53(4):923-37. doi: 10.1021/ci3006148. Epub 2013 Mar 19.

PMID:
23432662
[PubMed - indexed for MEDLINE]
2.

QSAR model for human pregnane X receptor (PXR) binding: screening of environmental chemicals and correlations with genotoxicity, endocrine disruption and teratogenicity.

Dybdahl M, Nikolov NG, Wedebye EB, Jónsdóttir SÓ, Niemelä JR.

Toxicol Appl Pharmacol. 2012 Aug 1;262(3):301-9. doi: 10.1016/j.taap.2012.05.008. Epub 2012 May 22.

PMID:
22627063
[PubMed - indexed for MEDLINE]
3.

Identification of cytochrome P450 2D6 and 2C9 substrates and inhibitors by QSAR analysis.

Jónsdóttir SÓ, Ringsted T, Nikolov NG, Dybdahl M, Wedebye EB, Niemelä JR.

Bioorg Med Chem. 2012 Mar 15;20(6):2042-53. doi: 10.1016/j.bmc.2012.01.049. Epub 2012 Feb 4.

PMID:
22364953
[PubMed - indexed for MEDLINE]
4.

Prediction of drug efficacy for cancer treatment based on comparative analysis of chemosensitivity and gene expression data.

Wan P, Li Q, Larsen JE, Eklund AC, Parlesak A, Rigina O, Nielsen SJ, Björkling F, Jónsdóttir SÓ.

Bioorg Med Chem. 2012 Jan 1;20(1):167-76. doi: 10.1016/j.bmc.2011.11.019. Epub 2011 Nov 22.

PMID:
22154557
[PubMed - indexed for MEDLINE]
5.

The phosphorylation specificity of B-RAF WT, B-RAF D594V, B-RAF V600E and B-RAF K601E kinases: an in silico study.

Fratev F, Jónsdóttir SO.

J Mol Graph Model. 2010 Apr;28(7):598-603. doi: 10.1016/j.jmgm.2009.12.005. Epub 2009 Dec 24.

PMID:
20093060
[PubMed - indexed for MEDLINE]
6.

An in silico study of the molecular basis of B-RAF activation and conformational stability.

Fratev FF, Jónsdóttir SO.

BMC Struct Biol. 2009 Jul 22;9:47. doi: 10.1186/1472-6807-9-47.

PMID:
19624854
[PubMed - indexed for MEDLINE]
Free PMC Article
7.

Molecular basis of inactive B-RAF(WT) and B-RAF(V600E) ligand inhibition, selectivity and conformational stability: an in silico study.

Fratev F, Jónsdóttir SO, Mihaylova E, Pajeva I.

Mol Pharm. 2009 Jan-Feb;6(1):144-57. doi: 10.1021/mp8001107.

PMID:
19248232
[PubMed - indexed for MEDLINE]
8.

Prediction of pH-dependent aqueous solubility of Histone Deacetylase (HDAC) inhibitors.

Kouskoumvekaki I, Hansen NT, Björkling F, Vadlamudi SM, Jónsdóttir SO.

SAR QSAR Environ Res. 2008 Jan-Mar;19(1-2):167-77. doi: 10.1080/10629360701843367.

PMID:
18311642
[PubMed - indexed for MEDLINE]
9.

Identification of biomarkers for genotyping Aspergilli using non-linear methods for clustering and classification.

Kouskoumvekaki I, Yang Z, Jónsdóttir SO, Olsson L, Panagiotou G.

BMC Bioinformatics. 2008 Jan 28;9:59. doi: 10.1186/1471-2105-9-59.

PMID:
18226195
[PubMed - indexed for MEDLINE]
Free PMC Article
10.

Prediction of pH-dependent aqueous solubility of druglike molecules.

Hansen NT, Kouskoumvekaki I, Jørgensen FS, Brunak S, Jónsdóttir SO.

J Chem Inf Model. 2006 Nov-Dec;46(6):2601-9.

PMID:
17125200
[PubMed - indexed for MEDLINE]
11.

Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates.

Jónsdóttir SO, Jørgensen FS, Brunak S.

Bioinformatics. 2005 May 15;21(10):2145-60. Epub 2005 Feb 15. Review.

PMID:
15713739
[PubMed - indexed for MEDLINE]
Free Article
12.

QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations.

Dyekjaer JD, Jónsdóttir SO.

Carbohydr Res. 2004 Jan 22;339(2):269-80.

PMID:
14698885
[PubMed - indexed for MEDLINE]
13.

Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I.

Wilczura-Wachnik H, Jónsdóttir SO.

J Mol Model. 2003 Apr;9(2):108-13. Epub 2003 Mar 7. Erratum in: J Mol Model (Online). 2005 Feb;11(1):87.

PMID:
12707804
[PubMed - indexed for MEDLINE]
14.

Modeling and measurements of solid-liquid and vapor-liquid equilibria of polyols and carbohydrates in aqueous solution.

Jónsdóttir SO, Cooke SA, Macedo EA.

Carbohydr Res. 2002 Sep 27;337(17):1563-71.

PMID:
12350326
[PubMed - indexed for MEDLINE]

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