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基于结构的高通量药物设计 (HT-SBDD) 使用药物对接,碎片分子轨道计算和分子动态技术

Reuben L Martin1,2, Alexander Heifetz3, Mike J Bodkin4

  • 1Research Department of Structural & Molecular Biology, Division of Biosciences, University College London, London, UK. reuben.martin.18@ucl.ac.uk.

Methods in molecular biology (Clifton, N.J.)
|September 13, 2023
PubMed
概括

基于结构的药物设计 (SBDD) 通过计算选潜在的候选药物来加速药物发现. 高通量SBDD增强了传统方法,提高了识别有效治疗方法的成功率.

关键词:
药物开发 药物开发金融监管局 (FMO) 是一个机构.分裂分子轨道的碎片高性能计算的高性能计算.带对接的连接体对接分子动力学分子动力学基于结构的药物设计.虚拟选是一个虚拟的选.

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