Beyond Affinity: A Benchmark of 1D, 2D, and 3D Methods Reveals Critical Trade-offs in Structure-Based Drug Design
超越亲和力:一种1D、2D和3D方法的基准测试揭示了基于结构的药物设计中的关键权衡
机构 * Department of Computer Science Rensselaer Polytechnic Institute(计算机科学系伦塞拉尔理工学院) ; Department of Computer Science and Engineering Lehigh University(计算机科学与工程系莱斯大学) ; Department of Computer Science University of Southern California(计算机科学系南加州大学) ; Stanford Medicine Department of Pathology Stanford University(斯坦福医学部病理学系斯坦福大学) ; Princeton University(普林斯顿大学) ; Harvard Medical School(哈佛医学院) ; State Key Laboratory for Novel Software Technology at Nanjing University(南京大学新型软件技术国家重点实验室) ; Department of Computer Science and Engineering The Chinese University of Hong Kong(计算机科学与工程系香港中文大学)
AI总结 本文通过对比1D、2D和3D方法,揭示了基于结构的药物设计中不同算法的性能差异及关键权衡。