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《基于反应性构建模块实现属性可控的理性配体生成的深度学习方法》中所使用的数据集之一。其采用了3D-Generative-SBDD的索引文件，该文件为CrossDocked2020数据集原始数据的组成部分。本归档文件将原始CrossDocked2020数据集的蛋白质PDB（Protein Data Bank）文件整合至3D-Generative-SBDD提供的子集当中。我们对其进行了重新打包，以方便读者复现相关实验。本数据集按"as is"（原样）提供，不附带任何形式的担保。

搜集汇总

背景与挑战

背景概述

该数据集是为深度学习论文提供的实验数据，结合了CrossDocked2020的蛋白质PDB文件和3D-Generative-SBDD的子集，用于配体生成研究。数据集适用于计算化学和深度学习领域，支持CC BY 4.0许可协议。