DataFunTalk
Oct 28, 2022 · Artificial Intelligence
Geometric Graph Neural Networks for Drug Discovery: 3D Structure‑Based Binding Affinity Prediction and Molecular Property Learning
This article presents a comprehensive overview of using geometric graph neural networks on the Baidu PaddleHelix platform to address challenges in drug discovery, including 3D‑structure‑aware protein‑ligand binding affinity prediction, molecular property prediction, and self‑supervised pre‑training, with experimental results showing significant improvements over existing baselines.
Graph neural networksdrug discoverygeometric deep learning
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