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Updated: Jul 12, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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对于由ANI-2X机器学习潜力预测的X射线配体,结合形态组合中的结合形态的分布

Fengyang Han1, Dongxiao Hao2, Xibing He1

  • 1Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.

Journal of chemical information and modeling
|October 30, 2023
PubMed
概括

本研究引入了一种机器学习方法 (ANI-2X/CG-BS) 来分析连接体构造. 它揭示了结合的连接体构造在能量上是有利的,有助于虚拟选和对接策略.

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