In this paper, three QSAR methods were employed, viz. comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and hologram QSAR (HQSAR), to derive ...

针对金黄色葡萄球菌 (Staphylococcus aureus)耐药性问题，研究人员通过定量构效关系 (QSAR)研究，对苯并呋喃氰化物衍生物靶向Sortase A (SrtA)的抑制活性进行建模。采用启发式方法和基因表达编程算法构建预测模型，发现碳原子最小键序和苯环相对数量对活性有显著贡献，为新型抗菌药物设计提供理论依据。

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研究结果揭示六大核心原则：1）自然与人为污染物的健康影响同等重要，如传统美白产品中的汞与新型阻燃剂存在协同效应；2）室内外暴露源的动态平衡， wildfire事件显示室内PM 2.5 可骤升10倍；3）污染物的系统迁移规律， QSAR模型成功预测了85%的SVOCs跨介质分配系数；4）时空文化背景的决定作用，基于Agent的模型再现了不同职业群体的暴露差异；5）生命周期敏感窗口 ...

作者：Damon、CageIsomorphic Labs 正在通过 AlphaFold 3 的突破性结构预测能力，将药物发现从传统的实验驱动模式转向 AI ...