需要持续盲目的姿势和活动预测基准
Christian Kramer1, John Chodera2, Kelly L Damm-Ganamet3
1F. Hoffmann-La Roche Ltd. Pharma Research and Early Development, Basel 4070, Switzerland.
Journal of chemical information and modeling
|February 14, 2025
概括
基于结构的药物设计 (SBDD) 工具需要更好的基准测试. 为具有约束力的姿势和活动预测 (P-AP) 建立社区挑战对于推进药物发现方法至关重要.
科学领域:
- 计算化学是一种计算化学.
- 药物发现 药物发现
- 化学信息学 化学信息学
背景情况:
- 基于结构的药物设计 (SBDD) 对于有效的药物发现至关重要.
- 目前的SBDD方法,特别是用于约束性姿势和活动预测 (P-AP),在可靠性方面面临重大限制.
- 缺乏标准化的社区基准测试阻碍了进步.
研究的目的:
- 审查SBDD中P-AP的当前状况.
- 突出需要一个社区驱动的基准测试过程.
- 为改善P-AP方法开发提出一个前进的路径.
主要方法:
- 关于P-AP方法的概述.
- 对非盲目的基准测试数据集的分析.
- 审查已结束和正在进行的盲目基准评估倡议.
主要成果:
- 确定了当前P-AP预测可靠性的局限性.
- 强调缺乏标准化,独立的基准评估过程.
- 从过去和现在的基准测试工作中提供了见解.
结论:
- 社区支持的长期基准挑战对于加速P-AP方法的突破至关重要.
- 这样的挑战需要无偏见的数据集和系统的,独立的验证.
- 建立一个科学讨论论坛对于社区参与和进步至关重要.
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