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Themed collection Emerging Investigators

12 items
Review Article

Cyclisation strategies for stabilising peptides with irregular conformations

There are remarkably few examples of designing cyclic constraints for peptides which adopt an irregular conformation in their bioactive state. We discuss the design strategies, opportunities and challenges for this underexplored class of inhibitors.

Graphical abstract: Cyclisation strategies for stabilising peptides with irregular conformations
From the themed collection: Emerging Investigators
Review Article

De novo molecular drug design benchmarking

Deep neural networks (DNNs) used for de novo drug design have different architectures and hyperparameters that impact the final output of suggested drug candidates. Herein we review benchmarking platforms that assess the utility and validity of DNNs.

Graphical abstract: De novo molecular drug design benchmarking
From the themed collection: Emerging Investigators
Review Article

Targeting the protease of West Nile virus

Protease inhibitors of West Nile virus have long suffered from insufficient drug likeness, which has been tackled in latest advancements.

Graphical abstract: Targeting the protease of West Nile virus
From the themed collection: Emerging Investigators
Open Access Review Article

The right tools for the job: the central role for next generation chemical probes and chemistry-based target deconvolution methods in phenotypic drug discovery

High quality chemical probes and chemistry-based target deconvolution techniques will be crucial to the advancement of phenotypic drug discovery, providing new hope for treatment of diseases with highly complex biology.

Graphical abstract: The right tools for the job: the central role for next generation chemical probes and chemistry-based target deconvolution methods in phenotypic drug discovery
From the themed collection: Emerging Investigators
Review Article

Human carboxylesterases and fluorescent probes to image their activity in live cells

In this review, drug metabolizing human carboxylesterases and fluorescent probes capable of studying their activity in live cells are discussed.

Graphical abstract: Human carboxylesterases and fluorescent probes to image their activity in live cells
From the themed collection: Emerging Investigators
Open Access Review Article

The tridecaptins: non-ribosomal peptides that selectively target Gram-negative bacteria

Tridecaptins are a re-emerging class of non-ribosomal antibacterial peptides (NRAPs) with potent activity against highly problematic strains of Gram-negative bacteria.

Graphical abstract: The tridecaptins: non-ribosomal peptides that selectively target Gram-negative bacteria
From the themed collection: Emerging Investigators
Open Access Review Article

Targeting the SARS-CoV-2-spike protein: from antibodies to miniproteins and peptides

Fighting COVID-19 with high affinity reagents: this review article summarizes the discovery of several classes of (bio) molecules targeting the SARS-CoV-2 spike protein.

Graphical abstract: Targeting the SARS-CoV-2-spike protein: from antibodies to miniproteins and peptides
From the themed collection: Emerging Investigators
Research Article

Synthesis and evaluation of pyridine-derived bedaquiline analogues containing modifications at the A-ring subunit

Unique synthetic strategies were developed access to new bedaquiline analogues, leading to the discovery that anti-tubercular activity could be retained following replacement of bedaquiline's quinoline A-ring subunit with pyridine heterocycles.

Graphical abstract: Synthesis and evaluation of pyridine-derived bedaquiline analogues containing modifications at the A-ring subunit
From the themed collection: Emerging Investigators
Research Article

Replacement of oxygen with sulfur on the furanose ring of cyclic dinucleotides enhances the immunostimulatory effect via STING activation

Cyclic dinucleotide analogues that have sulfur atoms on the furanose rings act as potent and stable STING agonists.

Graphical abstract: Replacement of oxygen with sulfur on the furanose ring of cyclic dinucleotides enhances the immunostimulatory effect via STING activation
From the themed collection: Emerging Investigators
Research Article

Drugging the undruggable: a computational chemist's view of KRASG12C

Starting from a literature KRASG12C inhibitor, in this article we show how computational chemistry can help guide the process to a highly optimised tetracyclic series which demonstrates strong tumour regression.

Graphical abstract: Drugging the undruggable: a computational chemist's view of KRASG12C
From the themed collection: Emerging Investigators
Research Article

Potent and selective A3 adenosine receptor antagonists bearing aminoesters as heterobifunctional moieties

Potent A3 adenosine receptor antagonists were developed to be conjugated and obtain receptor probes, drug delivery systems, and multitarget or bitopic ligands.

Graphical abstract: Potent and selective A3 adenosine receptor antagonists bearing aminoesters as heterobifunctional moieties
From the themed collection: Emerging Investigators
Research Article

Systematic analysis of the interactions driving small molecule–RNA recognition

This study underscores privileged interactions for RNA binding small molecules, an emerging focus in drug discovery.

Graphical abstract: Systematic analysis of the interactions driving small molecule–RNA recognition
From the themed collection: Emerging Investigators
12 items

About this collection

This collection highlights the excellent work carried out by upcoming members and tomorrow’s leaders in the field of the medicinal chemistry research community.

New articles will be added to the collection upon publication. Please return to this page frequently to see the collection grow

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