JEDEL: Zero-Shot DNA-Encoded Library Design for Early-Stage Drug Discovery
We present JEDEL, a framework for generating synthesis-ready DNA-encoded libraries (DELs) directly from three-dimensional pharmacophore representations of active ligands. JEDEL is the first model to map pharmacophore interaction patterns to actionable, scalable synthesis instructions, enabling the design of targeted libraries comprising potentially millions of molecules. Unlike existing generative approaches that produce virtual compounds requiring downstream synthesis planning, JEDEL operates within the space of purchasable building blocks and validated reactions, ensuring that every output is experimentally realizable by construction. JEDEL learns a predictive alignment between pharmaco...
| Authors | Zygimantas Jocys, Zhanxing Zhu, Henriette M. G. Willems et al. |
|---|---|
| Primary category | q-bio.BM |
| Published | 21 June 2026 |
| Last updated at source | 21 June 2026 |
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