Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2026
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| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2606.01816 |
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Inhaltsangabe:
- Selecting where to intervene on a protein (i.e., choosing a targetable site) is often a more ambiguous and failure-prone bottleneck than selecting what binds, especially for membrane proteins where accessibility, topology, and post-translational modifications (PTMs) constrain actionable regions. We present Site4Drug, a modality-aware site-finding agent that outputs a ranked list of targetable regions with explicit constraints, evidence summaries, risk flags, and a traceable decision log. Rather than requiring users to specify the drug modality upfront, Site4Drug can recommend a binding modality (e.g., antibody/peptide-like vs small-molecule) from the same evidence used for site discovery, including topology, hydropathy, PTM propensity, disulfides, domain context, and sequence. Importantly, this evidence is applied consistently across modalities, including small-molecule pocket discovery, to avoid selecting chemically plausible but biologically occluded sites.