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Updated: Jul 9, 2025

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开放式ComBind:利用未标记的数据进行改进的绑定姿势预测

Andrew T McNutt1, David Ryan Koes2

  • 1Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA.

Journal of computer-aided molecular design
|December 7, 2023
PubMed
概括

Open-ComBind通过使用多个连接体的数据来增强分子对接,以改善蛋白质-连接体姿势预测. 这种开源工具提高了选精度高达5%,并将平均连接体RMSD降低了9%.

关键词:
机器学习是机器学习.分子对接是分子对接.这是开源的,开源的.基于结构的药物设计.

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