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资源简介：
ligand and mesh graphs for refined dataset
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创建时间：
2022-08-15
相关数据集
binding_affinity
jglaser/binding_affinity 仓库提供蛋白质序列和配体SMILES的结合亲和力数据，共包含190万个独特的配对，适用于微调语言模型。数据来源于BindingDB、PDBbind-cn、BioLIP和BindingMOAD。该仓库提供预处理后的数据集，并支持用户手动进行预处理。用户可以加载预先分割的训练集和验证集，或者选择移除特定蛋白质序列的数据集。
OpenCSG2024-07-19 更新170
Performance of different protein-ligand complex based approaches on the PDBBind datasets.
Performance of different protein-ligand complex based approaches on the PDBBind datasets.
NIAID Data Ecosystem70
MM/GBSA binding free energy components (kcal/mol) for each protein–ligand complex. Values are mean ± SD from 50 ns of the MD simulations. More negative ΔTOTAL values indicate a stronger binding affinity.
MM/GBSA binding free energy components (kcal/mol) for each protein–ligand complex. Values are mean ± SD from 50 ns of the MD simulations. More negative ΔTOTAL values indicate a stronger binding affini
Figshare2026-02-20 更新20
MDD-Molecular Dynamics Dataset: Collection of protein-ligand complex simulations
Dataset is part of the paper: https://chemrxiv.org/engage/chemrxiv/article-details/664c73f6418a5379b0de8152. This dataset consists of molecular dynamics (MD) simulations of 862 unique protein-ligand
Zenodo2026-02-27 更新110
Experimental results on the PDBbind core set.
Protein-ligand interactions are crucial in drug discovery. Accurately predicting protein-ligand binding affinity is essential for screening potential drugs. Graph neural networks have proven highly ef
Figshare2025-04-08 更新40
