相关实验视频

Updated: Jul 19, 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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将机器学习算法应用于元动力学,以阐明药物/目标相互作用的绑定模式和自由能量景观:一个案例研究

Gohar Ali Siddiqui1, Julia A Stebani2, Darren Wragg2

  • 1Professorship of Simulation of Nanosystems for Energy Conversion Department of Electrical and Computer Engineering School of Computation, Information and Technology, Technical University of Munich (TUM), Hans-Piloty-Str. 1, 85748, Garching b. München, Germany.

Chemistry (Weinheim an der Bergstrasse, Germany)
|August 9, 2023
PubMed
概括

像DeepLDA和Autoencoder这样的机器学习算法可以自动化复杂分子模拟的集体变量识别. 这通过改进药物向相互作用的元动力学模拟来加速药物发现.

关键词:
在G-四重复合体中.集体变量是一个集体变量.机器学习是机器学习.形态动力学是什么意思金属药物 金药物

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