R. Brenk

发表

Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase

G. F. Ruda, I. Gilbert, Gordon Campbell, 2010, Bioorganic & medicinal chemistry.

Probing molecular docking in a charged model binding site.

B. Shoichet, R. Brenk, S. Vetter, 2006, Journal of molecular biology.

Decoys for docking.

B. Shoichet, R. Brenk, A. P. Graves, 2005, Journal of medicinal chemistry.

Novel Ligands for a Purine Riboswitch Discovered by RNA-Ligand Docking

D. Lilley, R. Brenk, R. Batey, 2011, Chemistry & biology.

Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases

Daniel James, Agata Krasowski, Ruth Brenk, 2007, ChemMedChem.

IspE Inhibitors Identified by a Combination of In Silico and In Vitro High-Throughput Screening

R. Brenk, W. Hunter, L. S. Torrie, 2012, PloS one.

Nucleophilic catalysis of acylhydrazone equilibration for protein-directed dynamic covalent chemistry.

Torsten Luksch, Dominic J Campopiano, Ruth Brenk, 2010, Nature chemistry.

Structure-Based Discovery of Small Molecules Binding to RNA

R. Brenk, T. Wehler, 2017 .

Identification of Inhibitors of the Leishmania cdc2-Related Protein Kinase CRK3

Ian H Gilbert, Paul G Wyatt, Torsten Luksch, 2011, ChemMedChem.

Crystallographic study of inhibitors of tRNA-guanine transglycosylase suggests a new structure-based pharmacophore for virtual screening.

Gerhard Klebe, Klaus Reuter, François Diederich, 2004, Journal of molecular biology.

In silico identification and experimental validation of hits active against KPC-2 β-lactamase

R. Brenk, L. Cendron, J. Blázquez, 2018, PloS one.

Synthesis and In Vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-Based Inhibitors for tRNA-Guanine Transglycosylase (TGT)

G. Klebe, F. Diederich, R. Brenk, 2004 .

The small molecule tool (S)-(-)-blebbistatin: novel insights of relevance to myosin inhibitor design.

R. Brenk, I. Rayment, J. Sellers, 2008, Organic & biomolecular chemistry.

Machine learning meets pK a [ version 1 ; peer review : 2 approved ]

R. Brenk, Paul Czodrowski, M. Baltruschat, 2020 .

In Silico Identification and Experimental Validation of Novel KPC-2 β-lactamase Inhibitors

R. Brenk, L. Cendron, J. Blázquez, 2018, bioRxiv.

DrugPred_RNA – Structure-Based Druggability Predictions for RNA Binding Sites

R. Brenk, Rekand Ih, 2020 .

Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics

R. Brenk, C. Georgiou, V. Yadrykhins'ky, 2022, F1000Research.

Targeting the Class A Carbapenemase GES-5 via Virtual Screening

R. Brenk, L. Cendron, G. Celenza, 2020, Biomolecules.

Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics [version 2; peer review: 1 approved, 1 approved with reservations]

R. Brenk, C. Georgiou, V. Yadrykhins'ky, 2022 .

Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics.

R. Brenk, C. Georgiou, V. Yadrykhins'ky, 2021, F1000Research.

Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics [version 1; peer review: 2 approved with reservations]

R. Brenk, C. Georgiou, V. Yadrykhins'ky, 2021 .

Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics [version 1; peer review: 1 approved with reservations]

R. Brenk, C. Georgiou, V. Yadrykhins'ky, 2021 .

Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics [version 1; peer review: awaiting peer review]

R. Brenk, C. Georgiou, V. Yadrykhins'ky, 2021 .

Fragment screening using biolayer interferometry reveals ligands targeting the SHP-motif binding site of the AAA+ ATPase p97

R. Brenk, C. Sotriffer, H. Schindelin, 2022, bioRxiv.

Here Be Dragons: Docking and Screening in an Uncharted Region of Chemical Space

John J Irwin, Brian K Shoichet, Ruth Brenk, 2005, Journal of biomolecular screening.

Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors.

G. Klebe, R. Brenk, F. Totzke, 2006, Journal of medicinal chemistry.

From On-Target to Off-Target Activity: Identification and Optimisation of Trypanosoma brucei GSK3 Inhibitors and Their Characterisation as Anti-Trypanosoma brucei Drug Discovery Lead Molecules

I. Gilbert, R. Brenk, P. Wyatt, 2013, ChemMedChem.

One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening

Ian H. Gilbert, Chidochangu P. Mpamhanga, William N. Hunter, 2009, Journal of medicinal chemistry.

The Design and Synthesis of Potent and Selective Inhibitors of Trypanosoma brucei Glycogen Synthase Kinase 3 for the Treatment of Human African Trypanosomiasis

R. Brenk, P. Wyatt, J. Frearson, 2014, Journal of medicinal chemistry.

Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library

Ruth Brenk, N. Yi Mok, R. Brenk, 2011, J. Chem. Inf. Model..

N-Myristoyltransferase inhibitors as new leads to treat sleeping sickness

Ian H. Gilbert, Chidochangu P. Mpamhanga, Michael Hodgkinson, 2010, Nature.

DrugPred: A Structure-Based Approach To Predict Protein Druggability Developed Using an Extensive Nonredundant Data Set

Stefan Schmitt, Ruth Brenk, Aurijit Sarkar, 2011, J. Chem. Inf. Model..

Cytotoxicity of cardiotonic steroids in sensitive and multidrug-resistant leukemia cells and the link with Na+/K+-ATPase

R. Brenk, M. Zehl, T. Efferth, 2015, The Journal of Steroid Biochemistry and Molecular Biology.

Nucleosomes can invade DNA territories occupied by their neighbors

R. Brenk, T. Owen-Hughes, A. Flaus, 2009, Nature Structural &Molecular Biology.

De Novo Design of Protein Kinase Inhibitors by in Silico Identification of Hinge Region-Binding Fragments

Daniel Rauh, Brad Sherborne, Michael Kiczun, 2013, ACS chemical biology.

Riboswitches as Drug Targets for Antibiotics

R. Brenk, V. Panchal, 2021, Antibiotics.

Lead Optimization of a Pyrazole Sulfonamide Series of Trypanosoma bruceiN-Myristoyltransferase Inhibitors: Identification and Evaluation of CNS Penetrant Compounds as Potential Treatments for Stage 2 Human African Trypanosomiasis

Stuart P. McElroy, S. Norval, Frederick R. C. Simeons, 2014, Journal of medicinal chemistry.

Structures of Pseudomonas aeruginosa β-ketoacyl-(acyl-carrier-protein) synthase II (FabF) and a C164Q mutant provide templates for antibacterial drug discovery and identify a buried potassium ion and a ligand-binding site that is an artefact of the crystal form

R. Brenk, W. Hunter, R. Schnell, 2015, Acta crystallographica. Section F, Structural biology communications.

Fragment‐Based Drug Discovery for RNA Targets

R. Brenk, M. Clausen, C. Gotfredsen, 2021, ChemMedChem.

Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site

Daniel Cappel, Christoph A. Sotriffer, Ruth Brenk, 2011, J. Chem. Inf. Model..

How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study Using N-Myristoyltransferases as a Model System.

R. Brenk, C. Sotriffer, E. Jaenicke, 2020, Journal of medicinal chemistry.

A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors

S. Norval, Frederick R. C. Simeons, L. Stojanovski, 2018, Journal of medicinal chemistry.

Development of Small-Molecule Trypanosoma brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode

Stuart P. McElroy, S. Norval, L. Stojanovski, 2015, ChemMedChem.

Design, Synthesis and Biological Evaluation of Novel Inhibitors of Trypanosoma brucei Pteridine Reductase 1

K. Read, I. Gilbert, A. Fairlamb, 2010, ChemMedChem.

Structural insights into the mechanism and inhibition of the β-hydroxydecanoyl-acyl carrier protein dehydratase from Pseudomonas aeruginosa.

R. Brenk, J. Naismith, S. McMahon, 2013, Journal of molecular biology.

Identification of novel inhibitors of UDP-Glc 4'-epimerase, a validated drug target for african sleeping sickness.

Michael D. Urbaniak, R. Brenk, M. Ferguson, 2006, Bioorganic & medicinal chemistry letters.

Ligand design for riboswitches, an emerging target class for novel antibiotics.

R. Brenk, I. Rekand, 2017, Future medicinal chemistry.

Design and Synthesis of Brain Penetrant Trypanocidal N-Myristoyltransferase Inhibitors

Stuart P. McElroy, S. Norval, L. Stojanovski, 2017, Journal of medicinal chemistry.

To Hit or Not to Hit, That Is the Question – Genome-wide Structure-Based Druggability Predictions for Pseudomonas aeruginosa Proteins

Aurijit Sarkar, Ruth Brenk, R. Brenk, 2015, PloS one.

DrugPred_RNA—A Tool for Structure-Based Druggability Predictions for RNA Binding Sites

R. Brenk, I. Rekand, 2021, J. Chem. Inf. Model..

Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design

R. Brenk, T. Schirmeister, J. Seibel, 2019, PloS one.

Discovery of a Novel Class of Orally Active Trypanocidal N-Myristoyltransferase Inhibitors

Ian H. Gilbert, Irene Hallyburton, Alan H. Fairlamb, 2011, Journal of medicinal chemistry.

A Structure-Based Approach to Ligand Discovery for 2C-Methyl-d-erythritol-2,4-cyclodiphosphate Synthase: A Target for Antimicrobial Therapy†

G. Klebe, R. Brenk, N. Ramsden, 2009, Journal of Medicinal Chemistry.

Optimisation of the Anti-Trypanosoma brucei Activity of the Opioid Agonist U50488

S. Norval, K. Read, I. Gilbert, 2011, ChemMedChem.

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.

G. Klebe, F. Diederich, R. Brenk, 2007, Journal of molecular biology.

Synthesis, Biological Evaluation, and Crystallographic Studies of Extended Guanine-Based (lin-Benzoguanine) Inhibitors for tRNA-Guanine Transglycosylase (TGT)

G. Klebe, F. Diederich, R. Brenk, 2006 .

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

Gerhard Klebe, Klaus Reuter, Ruth Brenk, 2003, Chembiochem : a European journal of chemical biology.

De Novo Design, Synthesis, and In Vitro Evaluation of Inhibitors for Prokaryotic tRNA‐Guanine Transglycosylase: A Dramatic Sulfur Effect on Binding Affinity

Gerhard Klebe, François Diederich, Ruth Brenk, 2002, Chembiochem : a European journal of chemical biology.

Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis.

Gerhard Klebe, Klaus Reuter, Hans-Dieter Gerber, 2003, Journal of medicinal chemistry.

Lead optimization of a pyrazole sulfonamide series of trypanosoma brucei N myristoyltransferase inhibitors

Stuart P. McElroy, S. Norval, Frederick R. C. Simeons, 2014 .

Increasing the Coverage of Medicinal Chemistry-Relevant Space in Commercial Fragments Screening

Nathan Brown, Ruth Brenk, N. Yi Mok, 2014, J. Chem. Inf. Model..

Locating Sweet Spots for Screening Hits and Evaluating Pan-Assay Interference Filters from the Performance Analysis of Two Lead-like Libraries

Ruth Brenk, N. Yi Mok, Sara Maxe, 2013, J. Chem. Inf. Model..

Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.

Mahavir Singh, R. Brenk, J. Naismith, 2013, ACS chemical biology.

RNA-binding is an ancient trait of the Annexin family

R. Brenk, S. Romanyuk, V. Panchal, 2023, Frontiers in Cell and Developmental Biology.

Structure-based virtual screening for the identification of RNA-binding ligands.

Peter Daldrop, Ruth Brenk, R. Brenk, 2014, Methods in molecular biology.

Cytotoxicity of cardiotonic steroids in sensitive and multidrug-resistant leukemia cells and the link with Na+/K+-ATPase

R. Brenk, M. Zehl, T. Efferth, 2015, Journal of Steroid Biochemistry and Molecular Biology.

Novel Ligands for a Purine Riboswitch Discovered by RNA-Ligand Docking

D. Lilley, R. Brenk, R. Batey, 2011, Chemistry & biology.

From Hit to Lead: De Novo Design Based on Virtual Screening Hits of Inhibitors of tRNA‐Guanine Transglycosylase, a Putative Target of Shigellosis Therapy

Gerhard Klebe, Klaus Reuter, Ruth Brenk, 2003 .

Structural insights into the mechanism and inhibition of the β-hydroxydecanoyl-acyl carrier protein dehydratase from Pseudomonas aeruginosa.

R. Brenk, J. Naismith, S. McMahon, 2013, Journal of molecular biology.

Here Be Dragons: Docking and Screening in an Uncharted Region of Chemical Space

J. Irwin, B. Shoichet, R. Brenk, 2005, Journal of biomolecular screening.