2025_NIPS_CIDD: Collaborative Intelligence for Structure-Based Drug Design Empowered by LLMs

文章核心总结与翻译

一、主要内容

文章聚焦基于结构的药物设计(SBDD)领域痛点,现有3D生成模型虽能生成契合蛋白质口袋的分子,但常存在结构不合理、类药性差等问题。为此提出CIDD(Collaborative Intelligence for Structure-Based Drug Design)框架,首次融合3D生成模型的空间相互作用建模能力与大语言模型(LLMs)的化学知识推理能力,通过模块化流程(相互作用分析、设计、反思、选择)和思维链(CoT)提示策略,生成兼具高结合亲和力、结构合理性、类药性和合成可及性的药物分子。在CrossDocked2020基准测试中,CIDD将综合成功率从15.72%提升至34.59%,显著优于现有基线模型。

二、创新点

  1. 提出分子合理性比率(MRR) 指标,量化生成分子与真实获批药物的结构合理性差距,填补现有评价体系空白。
  2. 构建协同智能框架CIDD,创新性地整合3D生成模型(负责捕捉空间相互作用)与LLMs(负责化学知识推理),解决类药性与结合亲和力的权衡问题。
  3. 设计模块化+CoT引导的生成流程,模拟药物化学家工作流,实现可解释、分步式的分子设计,同时具备进化能力(可利用历史设计经验优化结果)。
  4. 验证了LLMs在药物设计中的实用价值,不仅提升分子质量,还可适配不同3D基线模型,且能扩展至苗头化合物到先导化合物的优化场景。

船载 OpenHarmony AIS 航海工作台:告警与防碰撞预警系统 船载OpenHarmony AIS航海工作台的告警与防碰撞系统,集成十余类告警(超速、偏航、会遇、SOS等),通过网格空间索引实现高效邻近判定,保障实时性。告警管理器统一调度规则、去重、通知与日志,支持悬浮球、语音、跑马灯、弹窗多渠道触达,确保航行安全。SOS紧急通道独立运行,避免干扰。系统设计强调性能优化与多场景适配,为航海安全提供核心支撑。 阅读详情

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