Name Last commit message Last commit date Latest commit History 60 Commits RTMScore data example scripts trained_models 121.jpg LICENSE README.md requirements_conda.txt requirements_pip.txt RTMScore RTMScore is a a novel scoring function based on residue-atom distance likelihood potential and graph...
代码:github.com/sc8668/RTMSc 模型 RTMScore主要包含三个模块:特征提取模块、特征拼接模块、混合密度网络。首先向模型中输入三维的蛋白口袋和配体小分子,并分别表示为三维残基图和二维分子图。然后进入特征提取模块,通过多层Graph Transformer分别提取口袋中的氨基酸残基和配体分子中各原子的节点特征。随后,利用特征拼接模...
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