ChemProt-2.0: visual navigation in a disease chemical biology database

Kjærulff, Sonny Kim ; Wich, Louis ; Kringelum, Jens Vindahl ; Jacobsen, Ulrik Plesner ; Kouskoumvekaki, Irene ; Audouze, Karine Marie Laure ; Lund, Ole ; Brunak, Søren ; Oprea, Tudor ; Taboureau, Olivier

in journal: Nucleic Acids Research (ISSN: 0305-1048) (DOI: http://dx.doi.org/10.1093/nar/gks1166), vol: 41, issue: D1, pages: D464-D469, 2013

Type: Journal article - Journal article

DOI: 10.1093/nar/gks1166

The chemical interactome space between the human host and the genetically defined gut metabotypes

Jacobsen, Ulrik Plesner ; Nielsen, Henrik Bjørn ; Hildebrand, Falk ; Raes, Jeroen ; Sicheritz-Pontén, Thomas ; Kouskoumvekaki, Irene ; Panagiotou, Gianni

in journal: I S M E Journal (ISSN: 1751-7362), vol: 7, pages: 730-742, 2013

Type: Journal article - Journal article

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

Kouskoumvekaki, Irene ; Petersen, Rasmus K. ; Fratev, Filip Filipov ; Taboureau, Olivier ; Nielsen, Thomas Eiland ; Oprea, Tudor ; Sonne, Si Brask ; Flindt, Esben N. ; Jonsdottir, Svava Osk ; Kristiansen, Karsten

in journal: Journal of Chemical Information and Modeling (ISSN: 1549-9596) (DOI: http://dx.doi.org/10.1021/ci3006148), vol: 53, issue: 4, pages: 923-937, 2013

Type: Journal article - Journal article

DOI: 10.1021/ci3006148

Mapping the genome of Plasmodium falciparum on the drug-like chemical space reveals novel anti-malarial targets and potential drug leads

Jensen, Kasper ; Plichta, Damian Rafal ; Panagiotou, Gianni ; Kouskoumvekaki, Irene

in journal: Molecular BioSystems (ISSN: 1742-206X) (DOI: http://dx.doi.org/10.1039/c2mb00008c), vol: 8, issue: 6, pages: 1678-1685, 2012

Type: Journal article - Journal article

DOI: 10.1039/c2mb00008c

ChemProt: a disease chemical biology database

Taboureau, Olivier ; Kjærulff, Sonny Kim ; Audouze, Karine Marie Laure ; Weinhold, Nils ; Edsgard, Stefan Daniel ; Roque, francisco jose sousa simôes almeida ; Kouskoumvekaki, Irene ; Bora, A. ; Curpan, R. ; Jensen, Thomas Skøt ; Brunak, Søren ; Oprea, Tudor

in journal: Nucleic Acids Research (ISSN: 0305-1048) (DOI: http://dx.doi.org/10.1093/nar/gkq906), vol: 39, issue: Issue Suppl. 1, pages: D367-372, 2011

Type: Journal article - Journal article

DOI: 10.1093/nar/gkq906

Pharmacophore-driven identification of PPARγ agonists from natural sources

Petersen, R. K. ; Christensen, Kathrine Bisgaard ; Assimopoulou, A. N. ; Fretté, X. ; Papageorgiou, V. P. ; Kristiansen, K. ; Kouskoumvekaki, Irene

in journal: Journal of Computer - Aided Molecular Design (ISSN: 0920-654X) (DOI: http://dx.doi.org/10.1007/s10822-010-9398-5), vol: 25, issue: 2, pages: 107-116, 2011

Type: Journal article - Journal article

DOI: 10.1007/s10822-010-9398-5

The interplay of descriptor-based computational analysis with pharmacophore modeling builds the basis for a novel classification scheme for feruloyl esterases

Udatha, D.B.R.K. Gupta ; Kouskoumvekaki, Irene ; Olsson, Lisbeth ; Panagiotou, Gianni

in journal: Biotechnology Advances (ISSN: 0734-9750) (DOI: http://dx.doi.org/10.1016/j.biotechadv.2010.09.003), vol: 29, issue: 1, pages: 94-110, 2011

Type: Journal article - Journal article

DOI: 10.1016/j.biotechadv.2010.09.003

Meta-Analysis of Heterogeneous Data Sources for Genome-Scale Identification of Risk Genes in Complex Phenotypes

Pers, Tune Hannes ; Hansen, Niclas Tue ; Hansen, Kasper Lage ; Koefoed, Pernille ; Dworzynski, Piotr ; Miller, Martin Lee ; Flint, Tracey J. ; Mellerup, Erling ; Dam, Henrik ; Andreassen, Ole A. ; Djurovic, Srdjan ; Melle, Ingrid ; Børglum, Anders D. ; Werge, Thomas ; Purcell, Shaun ; Ferreira, Manuel A. ; Kouskoumvekaki, Irene ; Workman, Christopher ; Hansen, Torben ; Mors, Ole ; Brunak, Søren

in journal: Genetic Epidemiology (ISSN: 0741-0395) (DOI: http://dx.doi.org/10.1002/gepi.20580), vol: 35, issue: 5, pages: 318-332, 2011

Type: Journal article - Journal article

DOI: 10.1002/gepi.20580

Chemoinformatics-assisted development of new anti-biofilm compounds

Ebbensgaard, Anna Elisabeth ; Kouskoumvekaki, Irene ; Vejborg, Rebecca Munk ; Klemm, P.

in journal: Applied Microbiology and Biotechnology (ISSN: 0175-7598) (DOI: http://dx.doi.org/10.1007/s00253-010-2471-0), vol: 87, issue: 1, pages: 309-317, 2010

Type: Journal article - Journal article

DOI: 10.1007/s00253-010-2471-0

Navigating the human metabolome for biomarker identification and design of pharmaceutical molecules

Kouskoumvekaki, Irene ; Panagiotou, Gianni

in journal: Journal of Biomedicine and Biotechnology (ISSN: 1110-7243) (DOI: http://dx.doi.org/10.1155/2011/525497), pages: 525497, 2010

Type: Journal article - Journal article

DOI: 10.1155/2011/525497

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

Kouskoumvekaki, Irene ; Hansen, Niclas Tue ; Bjorkling, F. ; Vadlamudi, S.M. ; Jonsdottir, Svava Osk

in journal: SAR and QSAR in Environmental Research (ISSN: 1062-936X) (DOI: http://dx.doi.org/10.1080/10629360701843367), vol: 19, issue: 1-2, pages: 167-177, 2008

Type: Journal article - Journal article

DOI: 10.1080/10629360701843367

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

Kouskoumvekaki, Irene ; Yang, Zhiyong ; Jonsdottir, Svava Osk ; Olsson, Lisbeth ; Panagiotou, Gianni

in journal: BMC Bioinformatics (ISSN: 1471-2105) (DOI: http://dx.doi.org/10.1186/1471-2105-9-59), vol: 9, pages: 59, 2008

Type: Journal article - Journal article

DOI: 10.1186/1471-2105-9-59

Monitoring the Induction of the Phosphoketolase Pathway in Aspergillus nidulans Cultivations using Metabolomics and Machine Learning

Panagiotou, G. ; Kouskoumvekaki, Irene ; Jonsdottir, Svava Osk ; Olason, L.

in journal: Metabolomics, issue: 3, pages: 503-516, 2007

Type: Journal article - Journal article

Monitoring novel metabolic pathways using metabolomics and machine learning; induction of the phosphoketolase pathway in A. nidulans cultivations

Panagiotou, Gianni ; Kouskoumvekaki, Irene ; Jonsdottir, Svava Osk ; Olsson, Lisbeth

in journal: Metabolomics (ISSN: 1573-3882) (DOI: http://dx.doi.org/10.1007/s11306-007-0061-7), vol: 3, pages: 503-516, 2007

Type: Journal article - Journal article

DOI: 10.1007/s11306-007-0061-7

Thermodynamic Modeling as a Tool in the Design of Microsphere Controlled-Delivery Systems

Kouskoumvekaki, Irene ; Abildskov, Jens

in journal: Chemical Engineering Research & Design (Trans. IChemE), vol: 84, pages: 652-663, 2006

Type: Journal article - Journal article

Prediction of pH-dependent aqueous solubility of druglike molecules

Kouskoumvekaki, Irene ; Brunak, Søren ; Jonsdottir, Svava Osk

in journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING, vol: 46, pages: 2601-2609, 2006

Type: Journal article - Journal article

Capabilities, limitations and challenges of a simplified PC-SAFT equation of state

von Solms, Nicolas ; Kouskoumvekaki, Irene ; Michelsen, Michael Locht ; Kontogeorgis, Georgios

in journal: Fluid Phase Equilibria (ISSN: 0378-3812) (DOI: http://dx.doi.org/10.1016/j.fluid.2006.01.001), vol: 241, issue: 1-2, pages: 344-353, 2006

Type: Journal article - Journal article

DOI: 10.1016/j.fluid.2006.01.001

Application of the simplified PC-SAFT equation of state to the vapor-liquid equilibria of binary and ternary mixtures of polyamide 6 with several solvents

Kouskoumvekaki, Irene ; Krooshof, Gerard ; Michelsen, Michael Locht ; Kontogeorgis, Georgios

in journal: Ind. Eng. Chem. Res, vol: 43, issue: 3, pages: 826-834, 2004

Type: Journal article - Journal article

Application of a simplified perturbed SAFT equation of state to complex polymer systems

Kouskoumvekaki, Irene ; von Solms, Nicolas ; Michelsen, Michael Locht ; Kontogeorgis, Georgios

in journal: Fluid Phase Equilibria, vol: 215, issue: 1, pages: 71-78, 2004

Type: Journal article - Journal article

A novel approach to liquid-liquid equilibrium in polymer solutions with application to simplified PC-SAFT

von Solms, Nicolas ; Kouskoumvekaki, Irene ; Lindvig, Thomas ; Michelsen, Michael Locht ; Kontogeorgis, Georgios

in journal: Fluid Phase Equilibria, vol: 222, pages: 87-93, 2004

Type: Journal article - Journal article