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Updated: Jan 16, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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多模式分布外的个体不确定性量化增强了对多药理学的结合亲和力预测

Amitesh Badkul1, Li Xie2, Shuo Zhang2,3

  • 1PhD Programs in Computer Science, The Graduate Center, The City University of New York, New York City, NY, USA.

Nature machine intelligence
|January 15, 2026
PubMed
概括

我们开发了eMOSAIC,这是一种用于预测药物向相互作用的新方法. 这种方法提高了多药理学的准确性和可扩展性,使得复杂疾病的新药的发现成为可能.

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Analysis of population pharmacokinetic data involves studying the behavior of drugs within diverse populations to understand their pharmacokinetic parameters. Traditional pharmacokinetic methods typically involve collecting samples from a few individuals and estimating these parameters. While these methods are commonly used, they have limitations in capturing the variability in drug response among individuals or heterogeneous populations. Population pharmacokinetics is employed to address these...
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