bioRxiv · 27 Sept 2026 · Preprint · Open access

Computational design of metalloproteases

Chen, Wu + 26 more

Open access
2 cites

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CyclicCAE: A Conformational Autoencoder for Efficient Heterochiral Macrocyclic Conformational Sampling
bioRxiv · 22 Sept 2026 · Preprint
CyclicCAE outperforms GenKIC by rapidly generating energetically stable heterochiral macrocycle backbones, advancing macrocycle drug design.
- Open access
- 2 cites
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https://jclub.com.au/a/10.1101/2025.02.21.639569
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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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