Publications

2012

  1. Tidten-Luksch N, Grimaldi R, Torrie LS, Frearson JA, Hunter WN, Brenk R. IspE Inhibitors Identified by a Combination of In Silico and In Vitro High-Throughput Screening. PLoS One 7 (4), e35792 (2012). [Pubmed | DOI]

2011

  1. Brand S, Cleghorn LA, McElroy SP, Robinson DA, Smith VC, Hallyburton I, Harrison JR, Norcross NR, Spinks D, Bayliss T, Norval S, Stojanovski L, Torrie LS, Frearson JA, Brenk R, Fairlamb AH, Ferguson MA, Read KD, Wyatt PG, Gilbert IH. Discovery of a Novel Class of Orally Active Trypanocidal N-Myristoyltransferase Inhibitors. J Med Chem , (2011). [Pubmed | DOI]
  1. Cappel D, Wahlstrom R, Brenk R, Sotriffer CA. Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site. J Chem Inf Model 51 (10), 2581-94 (2011). [Pubmed | DOI | PDB 2Y5A]
  1. Cleghorn LA, Woodland A, Collie IT, Torrie LS, Norcross N, Luksch T, Mpamhanga C, Walker RG, Mottram JC, Brenk R, Frearson JA, Gilbert IH, Wyatt PG. Identification of Inhibitors of the Leishmania cdc-Related Protein Kinase CRK3. ChemMedChem , (2011). [Pubmed | DOI]
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  1. Daldrop P, Reyes FE, Robinson DA, Hammond CM, Lilley DM, Batey RT, Brenk R. Novel Ligands for a Purine Riboswitch Discovered by RNA-Ligand Docking. Chem Biol 18 (3), 324-35 (2011). [Pubmed | DOI]
  1. Krasowski A, Muthas D, Sarkar A, Schmitt S, Brenk R. DrugPred: A Structure-Based Approach To Predict Protein Druggability Developed Using an Extensive Nonredundant Data Set. J Chem Inf Model , (2011). [Pubmed | DOI]
  1. Mok NY, Brenk R. Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library. J Chem Inf Model 51 (10), 2449-54 (2011). [Pubmed | DOI]
  1. Smith VC, Cleghorn LA, Woodland A, Spinks D, Hallyburton I, Collie IT, Yi Mok N, Norval S, Brenk R, Fairlamb AH, Frearson JA, Read KD, Gilbert IH, Wyatt PG. Optimisation of the Anti-Trypanosoma brucei Activity of the Opioid Agonist U50488. ChemMedChem 6 (10), 1832-40 (2011). [Pubmed | DOI]
  1. Spinks D, Ong HB, Mpamhanga CP, Shanks EJ, Robinson DA, Collie IT, Read KD, Frearson JA, Wyatt PG, Brenk R, Fairlamb AH, Gilbert IH. Design, Synthesis and Biological Evaluation of Novel Inhibitors of Trypanosoma brucei Pteridine Reductase 1. ChemMedChem 6 (2), 302-8 (2011). [Pubmed | DOI]

2010

  1. Bhat VT, Caniard AM, Luksch T, Brenk R, Campopiano DJ, Greaney MF. Nucleophilic catalysis of acylhydrazone equilibration for protein-directed dynamic covalent chemistry. Nat Chem 2 (6), 490-7 (2010). [Pubmed | DOI]
  1. Frearson JA, Brand S, McElroy SP, Cleghorn LA, Smid O, Stojanovski L, Price HP, Guther ML, Torrie LS, Robinson DA, Hallyburton I, Mpamhanga CP, Brannigan JA, Wilkinson AJ, Hodgkinson M, Hui R, Qiu W, Raimi OG, van Aalten DM, Brenk R, Gilbert IH, Read KD, Fairlamb AH, Ferguson MA, Smith DF, Wyatt PG. N-myristoyltransferase inhibitors as new leads to treat sleeping sickness. Nature 464 (7289), 728-32 (2010). [Pubmed | DOI]
  1. Ruda GF, Campbell G, Alibu VP, Barrett MP, Brenk R, Gilbert IH. Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase. Bioorg Med Chem 18 (14), 5056-62 (2010). [Pubmed | DOI]

2009

  1. Engeholm M, de Jager M, Flaus A, Brenk R, van Noort J, Owen-Hughes T. Nucleosomes can invade DNA territories occupied by their neighbors. Nat Struct Mol Biol 16 (2), 151-8 (2009). [Pubmed | DOI]
  1. Mpamhanga CP, Spinks D, Tulloch LB, Shanks EJ, Robinson DA, Collie IT, Fairlamb AH, Wyatt PG, Frearson JA, Hunter WN, Gilbert IH, Brenk R. One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening. J Med Chem 52 (14), 4454-65 (2009). [Pubmed | DOI | Faculty of 1000 Biology | Practical Fragments]
  1. Ramsden NL, Buetow L, Dawson A, Kemp LA, Ulaganathan V, Brenk R, Klebe G, Hunter WN. A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy. J Med Chem 52 (8), 2531-42 (2009). [Pubmed | DOI]

2008

  1. Brenk R, Schipani A, James D, Krasowski A, Gilbert IH, Frearson J, Wyatt PG. Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases. ChemMedChem 3 (3), 435-444 (2008). [Pubmed | DOI]
  1. Lucas-Lopez C, Allingham JS, Lebl T, Lawson CP, Brenk R, Sellers JR, Rayment I, Westwood NJ. The small molecule tool (S)-(-)-blebbistatin: novel insights of relevance to myosin inhibitor design. Org Biomol Chem 6 (12), 2076-84 (2008). [Pubmed | DOI | Hot paper]

2007

  1. Stengl B, Meyer EA, Heine A, Brenk R, Diederich F, Klebe G. Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding. J Mol Biol 370 (3), 492-511 (2007). [Pubmed | DOI | PDB 2BBF | PDB 1Y5V | PDB 1Y5X | PDB 1Y5W]

2006

  1. Brenk R, Klebe G. "Hot Spot" Analysis of Protein-binding Sites as a Prerequisite for Structure-based Virtual Screening and Lead Optimization. In Pharmacophores and Pharmacophore Searches (ed. Langer T, Hoffmann RD), pp. (Wiley, Weinheim, 2006). [Wiley]
  1. Brenk R, Vetter SW, Boyce SE, Goodin DB, Shoichet BK. Probing molecular docking in a charged model binding site. J Mol Biol 357 (5), 1449-70 (2006). [Pubmed | DOI]
  1. Meyer EA, Donati N, Guillot M, Schweizer WB, Diederich F, Stengl B, Brenk R, Renter K, Klebe G. Synthesis, biological evaluation, and crystallographic studies of extended guanine-based (lin-benzoguanine) inhibitors for tRNA-Guanine transglycosylase (TGT). Helvetica Chimica Acta 89 (4), 573-97 (2006). [DOI]
  1. Peifer C, Stoiber T, Unger E, Totzke F, Schachtele C, Marme D, Brenk R, Klebe G, Schollmeyer D, Dannhardt G. Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors. J Med Chem 49 (4), 1271-81 (2006). [Pubmed | DOI]
  1. Urbaniak MD, Tabudravu JN, Msaki A, Matera KM, Brenk R, Jaspars M, Ferguson MA. Identification of novel inhibitors of UDP-Glc 4'-epimerase, a validated drug target for african sleeping sickness. Bioorg Med Chem Lett 16 (22), 5744-7 (2006). [Pubmed | DOI]

2005
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  1. Brenk R, Irwin JJ, Shoichet BK. Here be dragons: docking and screening in an uncharted region of chemical space. J Biomol Screen 10 (7), 667-74 (2005). [Pubmed | DOI]

  1. Graves AP, Brenk R, Shoichet BK. Decoys for Docking. J Med Chem 48 (11), 3714 - 372 (2005). [Pubmed | DOI | PDB 1XEP]

2004

  1. Brenk R, Meyer E, Reuter K, Stubbs MT, Garcia GA, Diederich F, Klebe G. Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening. J Mol Biol 338 (1), 55-75 (2004). [Pubmed | DOI | PDB 1Q4W | PDB 1R5Y | PDB 1Q63 | PDB 1Q65 | PDB 1Q66]
  1. Meyer EA, Furler M, Diederich F, Brenk R, Klebe G. Synthesis and In Vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-Based Inhibitors for tRNA-Guanine Transglycosylase (TGT). Helvetica Chimica Acta 87 (6), 1333-1356 (2004). [DOI | PDB 1S38 | PDB 1S39]

2003

  1. Brenk R, Naerum L, Graedler U, Gerber HD, Garcia GA, Reuter K, Stubbs MT, Klebe G. Virtual Screening for Submicromolar Leads of tRNA-guanine Transglycosylase Based on a New Unexpected Binding Mode Detected by Crystal Structure Analysis. J Med Chem 6 (7), 1133-43 (2003). [Pubmed | DOI | PDB 1N2V]
  1. Brenk R, Gerber HD, Kittendorf JD, Garcia GA, Reuter K, Klebe G. From Hit to Lead: De Novo Design Based on Virtual Screening Hits of Inhibitors of tRNA-Guanine Transglycosylase, a Putative Target of Shigellosis Therapy. Helvetica Chimica Acta 86 (5), 1435-52 (2003). [DOI]
  1. Brenk R, Stubbs MT, Heine A, Reuter K, Klebe G. Flexible Adaptations in the Structure of the tRNA-Modifying Enzyme tRNA-Guanine Transglycosylase and Their Implications for Substrate Selectivity, Reaction Mechanism and Structure- Based Drug Design. Chembiochem 4 (10), 1066-77 (2003). [Pubmed | DOI | PDB 1OZM | PDB 1OZQ | PDB 1P0B | PDB 1P0D | PDB 1P0E]

2002

  1. Meyer EA, Brenk R, Castellano RK, Furler M, Klebe G, Diederich, F. De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity. Chembiochem 3 (2-3), 250-3 (2002). [Pubmed | DOI | PDB 1K4G | PDB 1K4H]