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SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity
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- characterized drugs. We introduce…
AI Summary & Key Takeaways
- 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- characterized drugs
- We introduce…
SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity
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