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Updated: Jan 7, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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由人工智能驱动的分子建模和设计:从财产预测到药物生成

Outhman Abbassi1, Soumia Ziti2, Nassim Kharmoum2

  • 1IPSS, Intelligent Processing and Security of Systems, Faculty of Science, Mohammed V University in Rabat, 1014 RP, Rabat, Morocco. outhmane.abbassi@um5r.ac.ma.

Journal of computer-aided molecular design
|December 29, 2025
PubMed
概括

这项研究引入了用于药物发现的深度学习模型,增强了分子性质预测,并产生了新的有效化合物. 综合方法加快了潜在治疗候选人的识别.

关键词:
化学信息学是一种化学信息学.深度学习是一种深度学习.药物发现 药物发现图表神经网络的神经网络材料科学 是一种材料科学.分子设计分子设计.分子编码的分子编码.分子生成分子生成分子图谱 分子图表分子建模分子建模分子属性预测的预测斯米莱斯 (SMILES) 是一个有趣的小孩.

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