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News/SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity
arxiv
PublishedSeptember 21, 2026 at 4:00 AM
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SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity

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arXiv:2609.21165v1 Announce Type: new Abstract: Off-target protein binding is a major source of adverse effects for small-molecule drugs, yet most structure-based molecular design methods focus on generating selective compounds de novo rather than improving the selectivity of existing, well- charact

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