crossdocked_pocket10_with_protein.tar.gz

This is one of the datasets used in the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via Reactive Building Blocks". It utilizes the 3D-Generative-SBDD's index file, which is part of the raw data for the CrossDocked2020 set.This archive merges the original CrossDocked2020 protein PDB files into a subset provided by 3D-Generative-SBDD. We have repackaged it to facilitate readers in reproducing the experiments. This dataset is provided "as is" without any warranty.

本数据集为论文《基于反应性构建块实现属性可控的合理配体生成的深度学习方法》中所使用的数据集之一。本数据集采用3D-Generative-SBDD的索引文件，该文件为CrossDocked2020数据集的原始数据组成部分。此归档文件将原始CrossDocked2020蛋白质PDB（Protein Data Bank）文件整合至3D-Generative-SBDD提供的子集内。我们对其进行了重新封装，以方便读者复现该论文中的实验结果。本数据集按“现状”提供，不附带任何明示或暗示的担保。