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Updated: Jan 29, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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PepScorer::RMSD:一个改进的机器学习对蛋白质-接的评分功能

Andrea Giuseppe Cavalli1, Giulio Vistoli1, Alessandro Pedretti1

  • 1Department of Pharmaceutical Sciences, University of Milan, I-20133 Milan, Italy.

International journal of molecular sciences
|January 28, 2026
PubMed
概括

一个新的机器学习工具PepScorer::RMSD通过准确预测结合姿势来改善类药物发现. 这提高了基于的治疗方法的虚拟查效率,为小分子提供了强大的替代方案.

关键词:
人工智能的人工智能是人工智能.机器学习是机器学习.蛋白质接对接的蛋白质接.评分功能是一个得分函数.虚拟选 虚拟选 虚拟选

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