Fragment-based cocktail crystallography by the medical structural genomics of pathogenic protozoa consortium.

Current Topics in Medicinal Chemistry
Christophe L M J VerlindeWim G J Hol

Abstract

The history of fragment-based drug discovery, with an emphasis on crystallographic methods, is sketched, illuminating various contributions, including our own, which preceded the industrial development of the method. Subsequently, the creation of the BMSC fragment cocktails library is described. The BMSC collection currently comprises 68 cocktails of 10 compounds that are shape-wise diverse. The utility of these cocktails for initiating lead discovery in structure-based drug design has been explored by soaking numerous protein crystals obtained by our MSGPP (Medical Structural Genomics of Pathogenic Protozoa) consortium. Details of the fragment selection and cocktail design procedures, as well as examples of the successes obtained are given. The BMSC Fragment Cocktail recipes are available free of charge and are in use in over 20 academic labs.

Citations

Jul 14, 2011·Analytical and Bioanalytical Chemistry·Sayaka ShibataErkang Fan
Jan 25, 2013·Journal of Medicinal Chemistry·Joseph D BaumanEddy Arnold
Jul 5, 2011·Current Opinion in Chemical Biology·Andreas LarssonPär Nordlund
May 6, 2015·Drug Discovery Today·Rajalakshmi Rajasekaran, Yi-Ping Phoebe Chen
Oct 1, 2010·Drug Discovery Today. Technologies
Oct 27, 2009·PLoS Computational Biology·Wesley C Van VoorhisLance J Stewart
Feb 18, 2014·Acta Crystallographica. Section D, Biological Crystallography·Lorien J ParkerAkiko Tanaka
Jan 14, 2020·Acta Crystallographica. Section F, Structural Biology Communications·James H ThorpeRobert A Stavenger
Aug 8, 2015·Acta Crystallographica. Section D, Biological Crystallography·Cho Yeow KohWim G J Hol
May 4, 2016·Acta Crystallographica. Section F, Structural Biology Communications·Franziska U HuschmannUwe Mueller
Feb 5, 2014·Journal of Chemical Information and Modeling·Diane Joseph-McCarthyDemetri Moustakas

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