PoseBench

该数据集名为PoseBench，是一个专为评估蛋白质-配体对接的深度学习方法而设计的综合基准测试。它重点关注无配体到有配体对接以及单配体和多配体数据集的结构生成。PoseBench使得可以系统地评估各种对接方法，并且其设计旨在探索蛋白质-配体对接中特定的建模问题。该数据集规模宏大，包含了多种配体构象和对接方法，其任务是评估蛋白质-配体对接。

The dataset, named PoseBench, is a comprehensive benchmark specifically designed for evaluating deep learning-based protein-ligand docking methods. It focuses on structure generation tasks for apo-to-holo protein-ligand docking, as well as single-ligand and multi-ligand datasets. PoseBench enables systematic assessment of various docking approaches, and its design aims to explore specific modeling issues in protein-ligand docking. As a large-scale dataset, it contains diverse ligand conformations and docking methods, with its core task being the evaluation of protein-ligand docking.

搜集汇总

背景与挑战

背景概述

PoseBench是一个专为评估蛋白质-配体对接深度学习方法设计的综合基准测试，重点关注无配体到有配体对接以及单配体和多配体数据集的结构生成。该数据集规模宏大，包含多种配体构象和对接方法，旨在系统评估对接方法和探索蛋白质-配体对接中的特定建模问题。