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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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