SpecOpt: constrained structural modifications to increase binding specificity of an existing molecule for targeted proteins
Read the original at arxiv.org→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...
Original headline: "SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity"
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- Sep 21, 04:00 UTC arXiv cs.AI lead source SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity