Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Florent Chevillard"'
Autor:
Frank Balzer, Florent Chevillard, Jillian G. Baker, Ádám Andor Kelemen, Vivien A Aranyodi, György M. Keserű, Peter Kolb
Publikováno v:
Chemical Communications. 57:10516-10519
We developed a docking-based fragment evolution approach that extends orthosteric fragments towards a less conserved secondary binding pocket of GPCRs. Evaluating 13 000 extensions for the β1- and β2-adrenergic receptors we synthesized and tested 1
Autor:
Lukas Heyder, Phil M.M. Hochban, Corey Taylor, Florent Chevillard, Christof Siefker, Christian Iking, Hannes Borchardt, Achim Aigner, Gerhard Klebe, Andreas Heine, Peter Kolb, Wibke E. Diederich
Publikováno v:
European Journal of Medicinal Chemistry. 245:114914
In this study, fragment-sized hits binding to Pim-1 kinase with initially modest affinity were further optimized by combining computational, synthetic and crystallographic expertise, eventually resulting in potent ligands with affinities in the nanom
Autor:
Oliver Pilgram, Aline Keils, Gerrit E. Benary, Janis Müller, Stefan Merkl, Sandrine Ngaha, Simon Huber, Florent Chevillard, Anne Harbig, Viktor Magdolen, Andreas Heine, Eva Böttcher-Friebertshäuser, Torsten Steinmetzer
Publikováno v:
European Journal of Medicinal Chemistry. 238:114437
A rational structure-based approach was employed to develop novel 3-amidinophenylalanine-derived matriptase inhibitors with improved selectivity against thrombin and factor Xa. Of all 23 new derivatives, several monobasic inhibitors exhibit high matr
Autor:
Els Pardon, Florent Chevillard, Cecilia Betti, Steven Ballet, Niek van Hilten, Peter Kolb, Wibke E. Diederich, Helena Rimmer, Jan Steyaert
Publikováno v:
Journal of Medicinal Chemistry. 61:1118-1129
Fragment-based drug discovery is intimately linked to fragment extension approaches that can be accelerated using software for de novo design. Although computers allow for the facile generation of millions of suggestions, synthetic feasibility is how
Autor:
Jan Steyaert, Florent Chevillard, Stanimira Hristeva, Els Pardon, Silvia Stotani, Dimitrios Tzalis, Anna Karawajczyk, Peter Kolb
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America. 116(23)
Forward-synthetic databases are an efficient way to enumerate chemical space. We explored here whether these databases are good sources of novel protein ligands and how many molecules are obtainable and in which time frame. Based on docking calculati
Publikováno v:
Journal of chemical information and modeling. 59(2)
The use of virtual compound libraries in computer-assisted drug discovery has gained in popularity and has already lead to numerous successes. Here, we examine key static and dynamic virtual library concepts that have been developed over the past dec
Autor:
Florent, Chevillard, Helena, Rimmer, Cecilia, Betti, Els, Pardon, Steven, Ballet, Niek, van Hilten, Jan, Steyaert, Wibke E, Diederich, Peter, Kolb
Publikováno v:
Journal of medicinal chemistry. 61(3)
Fragment-based drug discovery is intimately linked to fragment extension approaches that can be accelerated using software for de novo design. Although computers allow for the facile generation of millions of suggestions, synthetic feasibility is how
Autor:
Steven Ballet, Toon Laeremans, Els Pardon, Peter Kolb, Karel Guillemyn, Cecilia Betti, Florent Chevillard, Jan Steyaert
Publikováno v:
Angewandte Chemie (International ed. in English). 57(19)
The conformational complexity of transmembrane signaling of G-protein-coupled receptors (GPCRs) is a central hurdle for the design of screens for receptor agonists. In their basal states, GPCRs have lower affinities for agonists compared to their G-p
Autor:
Peter Kolb, Florent Chevillard
Publikováno v:
Journal of chemical information and modeling. 55(9)
De novo drug design is widely assisted by computational approaches that enable the generation of a tremendous amount of new virtual molecules within a short time frame. While the novelty of the computationally generated compounds can easily be assess
Autor:
Gautier Moroy, Florent Chevillard, Philippe Vayer, Pablo Carbonell, Arnaud Nicot, Bruno O. Villoutreix, Maria A. Miteva, Virginie Y. Martiny
Publikováno v:
Bioinformatics
Bioinformatics, Oxford University Press (OUP), 2015, 31 (24), pp.3930-7. ⟨10.1093/bioinformatics/btv486⟩
Bioinformatics, 2015, 31 (24), pp.3930-7. ⟨10.1093/bioinformatics/btv486⟩
University of Manchester-PURE
Bioinformatics, Oxford University Press (OUP), 2015, 31 (24), pp.3930-7. ⟨10.1093/bioinformatics/btv486⟩
Bioinformatics, 2015, 31 (24), pp.3930-7. ⟨10.1093/bioinformatics/btv486⟩
University of Manchester-PURE
Motivation: Cytochrome P450 (CYP) is a superfamily of enzymes responsible for the metabolism of drugs, xenobiotics and endogenous compounds. CYP2D6 metabolizes about 30% of drugs and predicting potential CYP2D6 inhibition is important in early-stage
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfeaf09f48297c62805308cd306ccbf9
https://www.hal.inserm.fr/inserm-02146557/document
https://www.hal.inserm.fr/inserm-02146557/document