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 co

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BuilderBuilders of agentic design tools can adopt the dock-compare-contacts-then-LLM-edit loop, since residue-level contact detail was the signal that made optimizatio
ResearcherThe paper defines specificity optimization as a distinct task and shows binary contact indicators fail where residue identities succeed, giving a concrete ablat

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RelevanceHow tightly this is about AI.: 82
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