List of works - Ruth Brenk

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

scientific article published on 12 September 2018

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

scientific article

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

scientific article

An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics

scientific article published on 06 August 2021

Change or be changed: reflections of the workshop 'Future in Medicinal Chemistry'.

scientific article published on 25 April 2012

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

scientific article

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

scientific article published in April 2004

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

scientific article

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

scientific article

De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity

scientific article

Decoys for docking

scientific article

Design and Synthesis of Brain Penetrant Trypanocidal N-Myristoyltransferase Inhibitors.

scientific article published on 10 November 2017

Design, synthesis and biological evaluation of novel inhibitors of Trypanosoma brucei pteridine reductase 1.

scientific article

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

scientific article published in February 2006

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

scientific article published on 23 September 2015

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

scientific article

DrugPred: a structure-based approach to predict protein druggability developed using an extensive nonredundant data set.

scientific article

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

scientific article

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

scientific article

Here be dragons: docking and screening in an uncharted region of chemical space

scientific article

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

scientific article published on 19 August 2019

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

scientific article published on 08 May 2019

Identification of inhibitors of the Leishmania cdc2-related protein kinase CRK3.

scientific article published on 13 September 2011

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

scientific article

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

scientific article published in PLoS ONE

Increasing the coverage of medicinal chemistry-relevant space in commercial fragments screening.

scientific article published on 9 January 2014

IspE inhibitors identified by a combination of in silico and in vitro high-throughput screening

scientific article

Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis

scientific article

Lessons learnt from assembling screening libraries for drug discovery for neglected diseases

scientific article

Locating sweet spots for screening hits and evaluating pan-assay interference filters from the performance analysis of two lead-like libraries

scientific article

Mining the ChEMBL database: an efficient chemoinformatics workflow for assembling an ion channel-focused screening library

scientific article

N-myristoyltransferase inhibitors as new leads to treat sleeping sickness

scientific article

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

scientific article

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

scientific article

Nucleosomes can invade DNA territories occupied by their neighbors

scientific article published in February 2009

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

scientific article

Optimisation of the anti-Trypanosoma brucei activity of the opioid agonist U50488

scientific article

Probing molecular docking in a charged model binding site

scientific article

Probing the dynamic nature of water molecules and their influences on ligand binding in a model binding site

scientific article

Quantitative structure-activity relationship and molecular docking of artemisinin derivatives to vascular endothelial growth factor receptor 1.

scientific article published in April 2015

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

scientific article

Structure-Based Virtual Screening for the Identification of RNA-Binding Ligands

scientific article published on 01 January 2014

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

scientific article published on 28 July 2015

The design and synthesis of potent and selective inhibitors of Trypanosoma brucei glycogen synthase kinase 3 for the treatment of human african trypanosomiasis

scientific article

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

scientific article

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

scientific article

Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase.

scientific article

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

scientific article (publication date: 27 March 2003)

List of works by Ruth Brenk

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

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

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

An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics

Change or be changed: reflections of the workshop 'Future in Medicinal Chemistry'.

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

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

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

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

De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity

Decoys for docking

Design and Synthesis of Brain Penetrant Trypanocidal N-Myristoyltransferase Inhibitors.

Design, synthesis and biological evaluation of novel inhibitors of Trypanosoma brucei pteridine reductase 1.

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

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

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

DrugPred: a structure-based approach to predict protein druggability developed using an extensive nonredundant data set.

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

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

Here be dragons: docking and screening in an uncharted region of chemical space

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

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

Identification of inhibitors of the Leishmania cdc2-related protein kinase CRK3.

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

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

Increasing the coverage of medicinal chemistry-relevant space in commercial fragments screening.

IspE inhibitors identified by a combination of in silico and in vitro high-throughput screening

Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis

Lessons learnt from assembling screening libraries for drug discovery for neglected diseases

Locating sweet spots for screening hits and evaluating pan-assay interference filters from the performance analysis of two lead-like libraries

Mining the ChEMBL database: an efficient chemoinformatics workflow for assembling an ion channel-focused screening library

N-myristoyltransferase inhibitors as new leads to treat sleeping sickness

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

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

Nucleosomes can invade DNA territories occupied by their neighbors

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

Optimisation of the anti-Trypanosoma brucei activity of the opioid agonist U50488

Probing molecular docking in a charged model binding site

Probing the dynamic nature of water molecules and their influences on ligand binding in a model binding site

Quantitative structure-activity relationship and molecular docking of artemisinin derivatives to vascular endothelial growth factor receptor 1.

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

Structure-Based Virtual Screening for the Identification of RNA-Binding Ligands

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

The design and synthesis of potent and selective inhibitors of Trypanosoma brucei glycogen synthase kinase 3 for the treatment of human african trypanosomiasis

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

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

Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase.

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