Chemical Synthesis and Analysis

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CyclicCAE: A Conformational Autoencoder for Efficient Heterochiral Macrocyclic Conformational Sampling
bioRxiv · 22 Oct 2026 · Preprint
CyclicCAE outperforms GenKIC by rapidly generating energetically stable heterochiral macrocycle backbones, advancing macrocycle drug design.
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https://jclub.com.au/a/10.1101/2025.02.21.639569
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Computer-Assisted Systematic Chemical-Space Mapping of a First-in-Class Peripherally Restricted α2AAR Agonist through Scaffold-Seeded Enumeration
bioRxiv · 18 Oct 2026 · Preprint
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https://jclub.com.au/a/10.64898/2026.09.16.751790
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Tryptoline stereoprobe elaboration identifies inhibitors of the GRPEL1-HSPA9 complex.
Nature Chemical Biology · 16 Oct 2026 · Journal Article
Tryptoline acrylamide stereoprobes can disrupt the GRPEL1-HSPA9 complex by targeting nonorthosteric sites, impairing mitochondrial protein import and mitophagy.
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https://jclub.com.au/a/42888267
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Proteome-guided drug discovery maps and mitigates therapeutic degrader toxicity.
Nature Chemical Biology · 9 Oct 2026 · Journal Article
Proteome-guided drug discovery identified linker modifications that reduce hepatotoxicity and improve safety of androgen receptor-targeting degraders for prostate cancer.
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https://jclub.com.au/a/42855516
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Computational design of metalloproteases
bioRxiv · 27 Sept 2026 · Preprint
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https://jclub.com.au/a/10.1101/2025.11.20.689622
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Expansion of DNA-Encoded Library Hits Using Generative Chemistry and Ultra-Large Compound Catalogs
bioRxiv · 22 Sept 2026 · Preprint
AI-driven virtual screening expands DEL hits, identifying 14 compounds with IC50 values ≤ 100 μM, enhancing chemical diversity and drug-likeness.
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https://jclub.com.au/a/10.1101/2025.09.30.679600
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Generative AI designs functional thiolation domains for reprogramming non-ribosomal peptide synthetases.
Nature Communications · 22 Sept 2026 · Journal Article
Generative AI-designed thiolation domains enable up to threefold increased yields in reprogrammed non-ribosomal peptide synthetases.
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https://jclub.com.au/a/42773138
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De novo design of cysteine proteases
bioRxiv · 21 Sept 2026 · Preprint
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https://jclub.com.au/a/10.1101/2025.11.21.689808
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Combinatorial deep mutational scanning uncovers protein superbinders and molecular determinants of epistasis.
Molecular Cell · 17 Sept 2026 · Journal Article
Combinatorial deep mutational scanning reveals epistatic superbinders that bind 3- to 5-fold tighter than existing PIN1 WW-domain binders.
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https://jclub.com.au/a/42753705
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Rapid Assessment of Size, Shape, and Chemical Complementarity of Ligands for Computational Protein Design
bioRxiv · 16 Sept 2026 · Preprint
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https://jclub.com.au/a/10.1101/2025.06.30.662286
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SARS-CoV-2 Main Protease Inhibition Through Dimerization Promotion by Peptidomimetic Inhibitors and Disruption by Ebselen
bioRxiv · 14 Sept 2026 · Preprint
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https://jclub.com.au/a/10.1101/2025.11.16.688752
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Leveraging high-throughput proteomics and AI-based protein folding to accelerate VAV1 molecular glue discovery.
Nature Communications · 12 Sept 2026 · Journal Article
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https://jclub.com.au/a/42869914
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Predicting Supramolecular Self-Assembly of Peptide Structures with AlphaFold3
bioRxiv · 10 Sept 2026 · Preprint
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https://jclub.com.au/a/10.64898/2026.04.28.720402
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Site-specific protein functionalization by late-stage reversible cysteine masking.
Nature Communications · 10 Sept 2026 · Journal Article
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https://jclub.com.au/a/42860419
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Macrocyclization of native peptides through (thio)urea crosslinking of two amines.
Nature Communications · 2 Sept 2026 · Journal Article
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https://jclub.com.au/a/42823430
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Substrate-dependent crosslinking by the cytochrome P450 from aminopyruvatide biosynthesis
bioRxiv · 1 Sept 2026 · Preprint
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https://jclub.com.au/a/10.64898/2026.05.07.723658
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