Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

Mayako Michino, Enrique Abola, Charles L. Brooks, J. Scott Dixon, John Moult, Raymond C. Stevens, Arthur Olson, Wiktor Jurkowski, Arne Elofsson, Slawomir Filipek, Irina Pogozheva, Andrei Lomize, Bernard Maigret, Jeremy Horst, Ambrish Roy, Brady Bernard, Shyamala Iyer, Yang Zhang, Ram Samudrala, Osman Ugur SezermanGregory V. Nikiforovich, Christina M. Taylor, Stefano Costanzi, Y. Vorobjev, N. Bakulina, V. Solovyev, Kazuhiko Kanou, Daisuke Takaya, Genki Terashi, Mayuko Takeda-Shitaka, Hideaki Umeyama, William A. Goddard, Youyong Li, Soo Kyung Kim, Bartosz Trzaskowski, Ravinder Abrol, Adam Griffith, Vsevolod Katritch, Manuel Rueda, Ruben Abagyan, Ian Davis, Patrick Barth, David Baker, Michael Feig, Michal Brylinski, Hongyi Zhou, Seung Yup Lee, Jeffrey Skolnick, Liliana Ostopovici-Halip, Cristian Bologa, Polo Lam, Ruben Abagyan, Eric S. Dawson, Kristian Kaufmann, Nils Woetzel, Jens Meiler, Feng Ding, Adrian Serohijos, Shuangye Yin, Nikolay V. Dokholyan, David Rodriguez, Hugo Gutiérrez-de-Teràn, Henri Xhaard

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262 Scopus citations


Recent breakthroughs in the determination of the crystal structures of G protein-coupled receptors (GPCRs) have provided new opportunities for structure-based drug design strategies targeting this protein family. With the aim of evaluating the current status of GPCR structure prediction and ligand docking, a community-wide, blind prediction assessment - GPCR Dock 2008 - was conducted in coordination with the publication of the crystal structure of the human adenosine A2Areceptor bound to the ligand ZM241385. Twenty-nine groups submitted 206 structural models before the release of the experimental structure, which were evaluated for the accuracy of the ligand binding mode and the overall receptor model compared with the crystal structure. This analysis highlights important aspects for success and future development, such as accurate modelling of structurally divergent regions and use of additional biochemical insight such as disulphide bridges in the extracellular loops.

Original languageEnglish (US)
Pages (from-to)455-463
Number of pages9
JournalNature Reviews Drug Discovery
Issue number6
StatePublished - 2009

All Science Journal Classification (ASJC) codes

  • Pharmacology
  • Drug Discovery


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