Site4Drug: Predicting Drug-Binding Target Sites with an AI Agent
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,...
| Authors | Taehan Kim, Sarrah Rose Mikhail Leung, Bharat Mekala et al. |
|---|---|
| Primary category | q-bio.BM |
| Published | 1 June 2026 |
| Last updated at source | 1 June 2026 |
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