SOURCE-LINKED INTELLIGENCE

SpecOpt: Contact-Diff Reasoning for Agentic Molecule Optimization Toward Binding Specificity

arXiv · AI, language, vision and robotics · article · Sep 18, 2026 · UTC

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 constrained structural modifications to an existing compound that increase its binding preference for an intended target over known off-targets while preserving its structural identity and drug-like properties. To enable systematic evaluation, we con

Read original source ↗ Open in workspace

recordType

paper

region

Global