CASF-2016 dataset prepared with Schrodinger for DeepDock evaluation

CASF-2016 data used to evaluate DeepDock. The file contains information of 285 protein ligand complexes extracted from CASF-2016 . Targets have been preprocessed using MaSSIF and ligands curated with Schrodinger Maestro. They are ready to be used as input using Pytorch geometric. The target is represented by a mesh, each node contains 4 physchem properties. The ligand is represented as a 2D graph where node features represent atom type and edge features represent bond types.

本数据集为用于评估DeepDock的CASF-2016数据集。该文件包含从CASF-2016中提取的285组蛋白质-配体复合物（protein-ligand complex）信息。靶点已通过MaSSIF完成预处理，配体则经薛定谔Maestro（Schrodinger Maestro）完成整理优化，可直接作为PyTorch几何（PyTorch Geometric）的输入数据使用。其中，靶点以网格（mesh）形式表征，每个节点包含4项物理化学（physchem）性质；配体以二维图（2D graph）形式表征，其节点特征对应原子类型，边特征对应键类型。