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Matthew Baker,Scientia Associate Professor, UNSW Sydney (BABS), Faculty of Science.Visiting Professor, Institute of Molecular Biology and Biotechnology
Mouhand A, Nakatani K, Kono F, Hippo Y, Matsuo T, Barthe P, Peters J, Suenaga Y, Tamada T, Roumestand C, Biomol NMR Assign, 2024
Fiche JB, Schaeffer M, Houbron C, Elkhoury Youhanna C, Messina O, Barho F, Nollmann M, Methods Mol Biol, 2024
Arora N, Hazra JP, Roy S, Bhati GK, Gupta S, Yogendran KP, Chaudhuri A, Sagar A, Rakshit S, Nat Commun, 2024
Lacroix B, Vigneron S, Labbe JC, Pintard L, Lionne C, Labesse G, Castro A, Lorca T, EMBO J, 2024
Devos X, Fiche JB, Bardou M, Messina O, Houbron C, Gurgo J, Schaeffer M, Goetz M, Walter T, Mueller F, Nollmann M, Genome Biol, 2024
| Service |
Chemical libraries |
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| Goals |
Drug design. Chemical libraries managing. Molecules visualization. |
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| The management of chemical libraries is a prerequisite for virtual screening process. Software like Open Babel or Marvin ChemAxon are used for this. The automation of large scale tasks is achieved through Knime pipeline or Python scripts. New molecules from combinatorial reactions are also automatically generated for further virtual screening. | ||
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| Service |
Virtual screening
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| Goals |
Drug design. Molecule filtering |
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The virtual screening of molecule libraries is done with @TOME-3 or screening software like PLANTS. Docking can be used as a guide in the choice of molecules to be tested by experimental methods like crystallography, Thermal shift assay, Enzymatic assay ... |
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| Equipment |
Cluster
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Christian Roumestand and Nathalie Declerck
Pau Bernadó and Nathalie Sibille
Patrick Bron
Gilles Labesse
William Bourguet and Albane Le Maire
Alessandro Barducci
Marcelo Nollmann
Manouk Abkarian and Francesco Pedaci
Pierre-Emmanuel Milhiet and Emmanuel Margeat
Jérôme Bonnet and Martin Cohen-Gonsaud
Alessandro Barducci
Thomas Robert
Guillaume Cambray
Jakub Gruszczyk
