Publications related to Quantitative structure–activity relationship

Discovery of benzothiazoles as antimycobacterial agents: Synthesis, structure-activity relationships and binding studies with Mycobacterium tuberculosis decaprenylphosphoryl-beta-D-ribose 2 '-oxidase

Stewart Cole, Florence Pojer, Joao Pedro De Almeida Neres, Anirban Ghosh

We report the discovery of benzothiazoles, a novel anti-mycobacterial series, identified from a whole cell based screening campaign. Benzothiazoles exert their bactericidal activity against Mycobacterium tuberculosis (Mtb) through potent inhibition of deca ...

Elsevier2015

Temperature-dependent self-assembly of NC–Ph5–CN molecules on Cu(111)

Harald Brune, Marina Pivetta, Edgar Fernandes, Giulia Elisabetta Pacchioni

We present the results of temperature-dependent self-assembly of dicarbonitrile-pentaphenyl molecules (NC-Ph-5-CN) on Cu(111). Our low-temperature scanning tunneling microscopy study reveals the formation of metal-organic and purely organic structures, dep ...

Amer Inst Physics2015

A structure-guided fragment-based approach for the discovery of allosteric inhibitors targeting the lipophilic binding site of transcription factor EthR

Stewart Cole, Benoit Lechartier

A structure-guided fragment-based approach was used to target the lipophilic allosteric binding site of Mycobacterium tuberculosis EthR. This elongated channel has many hydrophobic residues lining the binding site, with few opportunities for hydrogen bondi ...

Portland Press Ltd2014

Seamless Integration of Dose-Response Screening and Flow Chemistry: Efficient Generation of Structure-Activity Relationship Data of β-Secretase (BACE1) Inhibitors

Horst Vogel, Michael Werner

Drug discovery is a multifaceted endeavor encompassing as its core element the generation of structure-activity relationship (SAR) data by repeated chemical synthesis and biological testing of tailored molecules. Herein, we report on the development of a f ...

Wiley-Blackwell2014

4-Aminoquinolone Piperidine Amides: Noncovalent Inhibitors of DprE1 with Long Residence Time and Potent Antimycobacterial Activity

John McKinney, Neeraj Dhar, Joao Pedro De Almeida Neres, François Signorino-Gelo

4-Aminoquinolone piperidine amides (AQs) were identified as a novel scaffold starting from a whole cell screen, with potent cidality on Mycobacterium tuberculosis (Mtb). Evaluation of the minimum inhibitory concentrations, followed by whole genome sequenci ...

Amer Chemical Soc2014

Strategy to Optimize the Biological Activity of Arene Ruthenium Metalla-Assemblies

Paul Joseph Dyson, Tina Riedel

Three new dinuclear arene ruthenium metalla-clips of the general formula [(p-cymene)(2)Ru2Cl2(mu-L)] have been prepared from {(p-cymene)(2)Ru2Cl2(p-Cl)(2)] and H2L organic linkers (H2La = diethyl-1,2-diazeneclicarboxylate, H2Lb = N,N'-bis(2-hydroxyethyl)ox ...

Amer Chemical Soc2014

Quantitative Structure-Property Relationships for Thermal Stability and Explosive Properties of Chemicals

Thierry Meyer, Annik Nanchen, Francis Stoessel, Nadia Baati

Handling and storing chemicals in the industrial world require a conscientious hazards assessment and the implementation of appropriate measures to ensure safety for the workers, the company, the environment and the society. Reliable evaluations and predic ...

2013

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

Berend Smit

Ionic liquids are an emerging class of materials with applications in a variety of fields. Steady progress has been made in the creation of ionic liquids tailored to specific applications. However, the understanding of the underlying structure-property rel ...

The Royal Society of Chemistry2013

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Quantitative structure–activity relationship

Discovery of benzothiazoles as antimycobacterial agents: Synthesis, structure-activity relationships and binding studies with Mycobacterium tuberculosis decaprenylphosphoryl-beta-D-ribose 2 '-oxidase

Temperature-dependent self-assembly of NC–Ph5–CN molecules on Cu(111)

Lead Optimisation of a Novel Small Molecule Notch Inhibitor

A structure-guided fragment-based approach for the discovery of allosteric inhibitors targeting the lipophilic binding site of transcription factor EthR

Seamless Integration of Dose-Response Screening and Flow Chemistry: Efficient Generation of Structure-Activity Relationship Data of β-Secretase (BACE1) Inhibitors

4-Aminoquinolone Piperidine Amides: Noncovalent Inhibitors of DprE1 with Long Residence Time and Potent Antimycobacterial Activity

Strategy to Optimize the Biological Activity of Arene Ruthenium Metalla-Assemblies

Quantitative Structure-Property Relationships for Thermal Stability and Explosive Properties of Chemicals

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

Progress in IFMIF Engineering Validation and Engineering Design Activities

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Chat with Graph Search

A structure-guided fragment-based approach for the discovery of allosteric inhibitors targeting the lipophilic binding site of transcription factor EthR

Discovery of benzothiazoles as antimycobacterial agents: Synthesis, structure-activity relationships and binding studies with Mycobacterium tuberculosis decaprenylphosphoryl-beta-D-ribose 2 '-oxidase

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

Quantitative Structure-Property Relationships for Thermal Stability and Explosive Properties of Chemicals

Temperature-dependent self-assembly of NC–Ph5–CN molecules on Cu(111)

Progress in IFMIF Engineering Validation and Engineering Design Activities

Lead Optimisation of a Novel Small Molecule Notch Inhibitor

Seamless Integration of Dose-Response Screening and Flow Chemistry: Efficient Generation of Structure-Activity Relationship Data of β-Secretase (BACE1) Inhibitors

4-Aminoquinolone Piperidine Amides: Noncovalent Inhibitors of DprE1 with Long Residence Time and Potent Antimycobacterial Activity

Strategy to Optimize the Biological Activity of Arene Ruthenium Metalla-Assemblies