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

> 标题为英语

> 全文为英语

**Published:** 2026年9月22日
**Author:** Thao Nguyen, Heng Ji
**Source:** arXiv — cs.AI
**Language:** en-US
**HTML:** https://aiqazaqstan.com/zh/articles/specopt-contact-diff-reasoning-for-agentic-molecule-optimization-toward-

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…

> 内容来自原始来源： **arXiv — cs.AI**
> [在 arXiv — cs.AI 阅读全文](https://arxiv.org/abs/2609.21165)

**标签：** #arXiv

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