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Updated: Jan 14, 2026

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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通过图表特征化和异质整体模型改善分子性质的预测

Michael L Parker1, Samar Mahmoud1, Bailey Montefiore1

  • 1Optibrium Ltd., F10-13 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge CB25 9GL, U.K.

Journal of chemical information and modeling
|October 22, 2025
PubMed
概括

这项研究将图形神经网络 (GNN) 特性与通用描述符和各种机器学习 (ML) 模型相结合. 这种混合方法提高了分子性质预测的准确性,优于现有的方法.

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