Database set-up
  • sc-PDB: a 3D-database of ligandable binding sites-10 years on
    Desaphy, J.;Bret, G.;Rognan, D. and Kellenberger, E.
    Nucleic Acids Res 2014, 10.1093/nar/gku928

  • sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins
    Meslamani, J.;Rognan, D. and Kellenberger, E.
    Bioinformatics 2011, 27, 1324-6

  • sc-PDB: an annotated database of druggable binding sites from the Protein Data Bank
    Kellenberger, E.;Muller, P.;Schalon, C.;Bret, G.;Foata, N. and Rognan, D.
    J Chem Inf Model 2006, 46, 717-27

  • Recovering the true targets of specific ligands by virtual screening of the protein data bank
    Paul, N.;Kellenberger, E.;Bret, G.;Muller, P. and Rognan, D.
    Proteins 2004, 54, 671-80

Virtual screening
Bioisosteric search
Active sites comparison
  • Protein pocket and ligand shape comparison and its application in virtual screening
    Wirth, M.;Volkamer, A.;Zoete, V.;Rippmann, F.;Michielin, O.;Rarey, M. and Sauer, W. H.
    J Comput Aided Mol Des 2013, 27, 511-24

  • Analyzing the topology of active sites: on the prediction of pockets and subpockets
    Volkamer, A.;Griewel, A.;Grombacher, T. and Rarey, M.
    J Chem Inf Model 2010, 50, 2041-52

  • Ranking targets in structure-based virtual screening of three-dimensional protein libraries: methods and problems
    Kellenberger, E.;Foata, N. and Rognan, D.
    J Chem Inf Model 2008, 48, 1014-25