Publications by authors named "Aurelien Grosdidier"

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SwissTargetPrediction: a web server for target prediction of bioactive small molecules.
David Gfeller, Aurélien Grosdidier, Matthias Wirth, Antoine Daina, Olivier Michielin

Nucleic Acids Res· July 2014

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ExPASy: SIB bioinformatics resource portal.
Panu Artimo, Manohar Jonnalagedda, Konstantin Arnold, Delphine Baratin, Gabor Csardi, Aurélien Grosdidier

Nucleic Acids Res· July 2012

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Rational design of 4-aryl-1,2,3-triazoles for indoleamine 2,3-dioxygenase 1 inhibition.
Ute F Röhrig, Somi Reddy Majjigapu, Aurélien Grosdidier, Sylvian Bron, Vincent Stroobant

J Med Chem· June 2012

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Identification of human IKK-2 inhibitors of natural origin (Part II): in Silico prediction of IKK-2 inhibitors in natural extracts with known anti-inflammatory activity.
Esther Sala, Laura Guasch, Justyna Iwaszkiewicz, Miquel Mulero, Maria-Josepa Salvadó, Aurélien Grosdidier

Eur J Med Chem· December 2011

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SwissParam: a fast force field generation tool for small organic molecules.
Vincent Zoete, Michel A Cuendet, Aurélien Grosdidier, Olivier Michielin

J Comput Chem· August 2011

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Fast docking using the CHARMM force field with EADock DSS.
Aurélien Grosdidier, Vincent Zoete, Olivier Michielin

J Comput Chem· July 2011

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SwissDock, a protein-small molecule docking web service based on EADock DSS.
Aurélien Grosdidier, Vincent Zoete, Olivier Michielin

Nucleic Acids Res· July 2011

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Identification of human IKK-2 inhibitors of natural origin (part I): modeling of the IKK-2 kinase domain, virtual screening and activity assays.
Esther Sala, Laura Guasch, Justyna Iwaszkiewicz, Miquel Mulero, Maria-Josepa Salvadó, Aurélien Grosdidier

PLoS One· February 2011

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Use of the FACTS solvation model for protein-ligand docking calculations. Application to EADock.
Vincent Zoete, Aurélien Grosdidier, Michel Cuendet, Olivier Michielin

J Mol Recognit· December 2010

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Rational design of indoleamine 2,3-dioxygenase inhibitors.
Ute F Röhrig, Loay Awad, Aurélien Grosdidier, Pierre Larrieu, Vincent Stroobant

J Med Chem· February 2010

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Docking to heme proteins.
Ute F Röhrig, Aurélien Grosdidier, Vincent Zoete, Olivier Michielin

J Comput Chem· November 2009

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Blind docking of 260 protein-ligand complexes with EADock 2.0.
Aurélien Grosdidier, Vincent Zoete, Olivier Michielin

J Comput Chem· October 2009

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Docking, virtual high throughput screening and in silico fragment-based drug design.
Vincent Zoete, Aurélien Grosdidier, Olivier Michielin

J Cell Mol Med· February 2009

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Local alignment refinement using structural assessment.
Pierre Chodanowski, Aurélien Grosdidier, Ernest Feytmans, Olivier Michielin

PLoS One· July 2008

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In vitro biotransformation of imatinib by the tumor expressed CYP1A1 and CYP1B1.
Bertrand Rochat, Vincent Zoete, Aurélien Grosdidier, Sandrine von Grünigen, Marc Marull

Biopharm Drug Dispos· March 2008

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Peroxisome proliferator-activated receptor structures: ligand specificity, molecular switch and interactions with regulators.
Vincent Zoete, Aurelien Grosdidier, Olivier Michielin

Biochim Biophys Acta· August 2007

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EADock: docking of small molecules into protein active sites with a multiobjective evolutionary optimization.
Aurélien Grosdidier, Vincent Zoete, Olivier Michielin

Proteins· June 2007

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The endocrine disruptor monoethyl-hexyl-phthalate is a selective peroxisome proliferator-activated receptor gamma modulator that promotes adipogenesis.
Jérôme N Feige, Laurent Gelman, Daniel Rossi, Vincent Zoete, Raphaël Métivier, Aurélien Grosdidier

J Biol Chem· June 2007

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Combined simulation and mutagenesis analyses reveal the involvement of key residues for peroxisome proliferator-activated receptor alpha helix 12 dynamic behavior.
Liliane Michalik, Vincent Zoete, Grigorios Krey, Aurélien Grosdidier, Laurent Gelman

J Biol Chem· March 2007

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APDB: a novel measure for benchmarking sequence alignment methods without reference alignments.
Orla O'Sullivan, Mark Zehnder, Des Higgins, Philipp Bucher, Aurelien Grosdidier

Bioinformatics· October 2004

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Structural and functional interaction sites between Na,K-ATPase and FXYD proteins.
Ciming Li, Aurelien Grosdidier, Gilles Crambert, Jean-Daniel Horisberger, Olivier Michielin

J Biol Chem· September 2004

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Structural diversity of heparan sulfate binding domains in chemokines.
Hugues Lortat-Jacob, Aurélien Grosdidier, Anne Imberty

Proc Natl Acad Sci U S A· February 2002

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