ArticleChemical science2026
Syndirella: synthesis-directed fragment elaboration enables extensive and cost-effective binding site exploration beyond catalog compounds.
Article in Chemical science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Fragment screens provide an information-rich starting point for designing derivative compounds in structure-based drug discovery. However, derivatives in the fragment-to-hit stage are typically designed from only one or a few fragments, risking premature convergence on an unproductive series and dramatically limiting exploration of the binding site's interaction opportunities. This is avoidable by exploring a broad, chemically diverse set of scaffolds and elaborations spanning interactions revealed across many fragments, as well as those not yet observed. Conventional catalog procurement makes this breadth of testing prohibitively expensive for early discovery. In-house high-throughput (HT) synthesis can raise interaction productivity, the number of unique predicted protein-ligand interactions achievable within a given budget, by lowering the cost per compound, including labor and consumables, yet no design tool exists for this purpose. We introduce
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