CASF-2016 dataset prepared with Schrodinger for DeepDock evaluation
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https://figshare.com/articles/dataset/CASF-2016_dataset_prepared_with_Schrodinger_for_DeepDock_evaluation/16598621/1
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资源简介：
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.
提供机构：
Ahmad, Mazen; del Rio-Chanona, Ehecatl Antonio; Wegner, Jörg Kurt; Gómez-Tamayo, José Carlos; Mendez Lucio, Oscar
创建时间：
2021-09-09
