SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity
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- characterized drugs. We introduce specificity optimization (SpecOpt), a molecular design task that seeks…
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