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基於 N-gram 分子圖以及新穎圖神經網路架構之快速藥物篩選平台

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Rapid drug screening using N-gram molecular graphs via a novel architecture of graph neural network

林澤教授

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臺大國際產學聯盟

E-MAIL: ntuilo@ntu.edu.tw

Tel: 02-33668286

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  • Drug-target affinity (DTA) prediction is crucial for drug discovery.

  • We proposed N-gram graph DTA (NG-DTA) [1] based on graph neural networks (GNN) with self-attention to utilize drug and N-gram protein molecular graphs.

  • NG-DTA achieves the best performance among deep-learning based DTA models.

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