LEADS-PEP dataset

LEADS-PEP dataset manually curated to optimize the hydrogen bond network considering protein and ligand protonation states.The description of this dataset preparation and the performance of the DockThor program are published in the following reference:dos Santos, K. B.; Guedes, I. A.; Karl, A. L. M.; Dardenne, L. Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein-Peptide Dataset. <i>J. Chem. Inf. Model.</i> <b>2020</b>, acs.jcim.9b00905. https://doi.org/10.1021/acs.jcim.9b00905.

LEADS-PEP数据集（LEADS-PEP dataset）经人工整理筛选，以优化氢键网络并兼顾蛋白质与配体的质子化状态。该数据集的制备流程与DockThor程序的性能相关内容已发表于以下参考文献：dos Santos, K. B.; Guedes, I. A.; Karl, A. L. M.; Dardenne, L. 高柔性配体对接：DockThor程序在LEADS-PEP蛋白质-肽数据集上的基准测试. *J. Chem. Inf. Model.*, **2020**, acs.jcim.9b00905. https://doi.org/10.1021/acs.jcim.9b00905.

搜集汇总

背景与挑战

背景概述

LEADS-PEP数据集是一个经过手动优化的数据集，用于优化氢键网络，考虑蛋白质和配体的质子化状态。该数据集用于评估DockThor程序在蛋白质-肽对接中的性能，相关研究已发表在《Journal of Chemical Information and Modeling》上。数据集属于计算化学领域，采用CC BY 4.0许可。