wanglab/delbert_data

Name: wanglab/delbert_data
Creator: wanglab
Published: 2026-04-02 20:17:46
License: 暂无描述

Hugging Face2026-04-02 更新2026-04-05 收录

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https://hf-mirror.com/datasets/wanglab/delbert_data

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资源简介：

--- dataset_info: - config_name: DCAF7 features: - name: COMPOUND_ID dtype: string - name: LIBRARY_ID dtype: string - name: LABEL dtype: int32 - name: MW dtype: float32 - name: ALOGP dtype: float32 - name: ECFP4_indices sequence: uint16 - name: ECFP4_values sequence: uint16 - name: ECFP6_indices sequence: uint16 - name: ECFP6_values sequence: uint16 - name: FCFP4_indices sequence: uint16 - name: FCFP4_values sequence: uint16 - name: FCFP6_indices sequence: uint16 - name: FCFP6_values sequence: uint16 - name: MACCS_indices sequence: uint16 - name: MACCS_values sequence: uint16 - name: RDK_indices sequence: uint16 - name: RDK_values sequence: uint16 - name: AVALON_indices sequence: uint16 - name: AVALON_values sequence: uint16 - name: ATOMPAIR_indices sequence: uint16 - name: ATOMPAIR_values sequence: uint16 - name: TOPTOR_indices sequence: uint16 - name: TOPTOR_values sequence: uint16 splits: - name: train num_bytes: 4437627052 num_examples: 512199 download_size: 1809833636 dataset_size: 4437627052 - config_name: LRRK2 features: - name: COMPOUND_ID dtype: string - name: LIBRARY_ID dtype: string - name: LABEL dtype: int32 - name: MW dtype: float32 - name: ALOGP dtype: float32 - name: ECFP4_indices list: uint16 - name: ECFP4_values list: uint16 - name: ECFP6_indices list: uint16 - name: ECFP6_values list: uint16 - name: FCFP4_indices list: uint16 - name: FCFP4_values list: uint16 - name: FCFP6_indices list: uint16 - name: FCFP6_values list: uint16 - name: MACCS_indices list: uint16 - name: MACCS_values list: uint16 - name: RDK_indices list: uint16 - name: RDK_values list: uint16 - name: AVALON_indices list: uint16 - name: AVALON_values list: uint16 - name: ATOMPAIR_indices list: uint16 - name: ATOMPAIR_values list: uint16 - name: TOPTOR_indices list: uint16 - name: TOPTOR_values list: uint16 splits: - name: train num_bytes: 2567986954 num_examples: 320791 download_size: 1057052171 dataset_size: 2567986954 - config_name: SETDB1 features: - name: COMPOUND_ID dtype: string - name: LIBRARY_ID dtype: string - name: LABEL dtype: int32 - name: MW dtype: float32 - name: ALOGP dtype: float32 - name: ECFP4_indices list: uint16 - name: ECFP4_values list: uint16 - name: ECFP6_indices list: uint16 - name: ECFP6_values list: uint16 - name: FCFP4_indices list: uint16 - name: FCFP4_values list: uint16 - name: FCFP6_indices list: uint16 - name: FCFP6_values list: uint16 - name: MACCS_indices list: uint16 - name: MACCS_values list: uint16 - name: RDK_indices list: uint16 - name: RDK_values list: uint16 - name: AVALON_indices list: uint16 - name: AVALON_values list: uint16 - name: ATOMPAIR_indices list: uint16 - name: ATOMPAIR_values list: uint16 - name: TOPTOR_indices list: uint16 - name: TOPTOR_values list: uint16 splits: - name: train num_bytes: 3368828730 num_examples: 419679 download_size: 1372120106 dataset_size: 3368828730 - config_name: WDR12 features: - name: COMPOUND_ID dtype: string - name: LIBRARY_ID dtype: string - name: LABEL dtype: int32 - name: MW dtype: float32 - name: ALOGP dtype: float32 - name: ECFP4_indices list: uint16 - name: ECFP4_values list: uint16 - name: ECFP6_indices list: uint16 - name: ECFP6_values list: uint16 - name: FCFP4_indices list: uint16 - name: FCFP4_values list: uint16 - name: FCFP6_indices list: uint16 - name: FCFP6_values list: uint16 - name: MACCS_indices list: uint16 - name: MACCS_values list: uint16 - name: RDK_indices list: uint16 - name: RDK_values list: uint16 - name: AVALON_indices list: uint16 - name: AVALON_values list: uint16 - name: ATOMPAIR_indices list: uint16 - name: ATOMPAIR_values list: uint16 - name: TOPTOR_indices list: uint16 - name: TOPTOR_values list: uint16 splits: - name: train num_bytes: 1092486474 num_examples: 140808 download_size: 447931553 dataset_size: 1092486474 - config_name: WDR91 features: - name: COMPOUND_ID dtype: string - name: LIBRARY_ID dtype: string - name: LABEL dtype: int32 - name: MW dtype: float32 - name: ALOGP dtype: float32 - name: ECFP4_indices sequence: uint16 - name: ECFP4_values sequence: uint16 - name: ECFP6_indices sequence: uint16 - name: ECFP6_values sequence: uint16 - name: FCFP4_indices sequence: uint16 - name: FCFP4_values sequence: uint16 - name: FCFP6_indices sequence: uint16 - name: FCFP6_values sequence: uint16 - name: MACCS_indices sequence: uint16 - name: MACCS_values sequence: uint16 - name: RDK_indices sequence: uint16 - name: RDK_values sequence: uint16 - name: AVALON_indices sequence: uint16 - name: AVALON_values sequence: uint16 - name: ATOMPAIR_indices sequence: uint16 - name: ATOMPAIR_values sequence: uint16 - name: TOPTOR_indices sequence: uint16 - name: TOPTOR_values sequence: uint16 splits: - name: train num_bytes: 3084455761 num_examples: 375595 download_size: 1265745132 dataset_size: 3084455761 - config_name: WDR91_test features: - name: RandomID dtype: string - name: SMILES dtype: string - name: MW dtype: float32 - name: AlogP dtype: float32 - name: ECFP4_indices list: uint16 - name: ECFP4_values list: uint16 - name: ECFP6_indices list: uint16 - name: ECFP6_values list: uint16 - name: FCFP4_indices list: uint16 - name: FCFP4_values list: uint16 - name: FCFP6_indices list: uint16 - name: FCFP6_values list: uint16 - name: MACCS_indices list: uint16 - name: MACCS_values list: uint16 - name: RDK_indices list: uint16 - name: RDK_values list: uint16 - name: AVALON_indices list: uint16 - name: AVALON_values list: uint16 - name: ATOMPAIR_indices list: uint16 - name: ATOMPAIR_values list: uint16 - name: TOPTOR_indices list: uint16 - name: TOPTOR_values list: uint16 splits: - name: train num_bytes: 1994680534 num_examples: 339258 download_size: 813330958 dataset_size: 1994680534 configs: - config_name: DCAF7 data_files: - split: train path: DCAF7/train-* - config_name: LRRK2 data_files: - split: train path: LRRK2/train-* - config_name: SETDB1 data_files: - split: train path: SETDB1/train-* - config_name: WDR12 data_files: - split: train path: WDR12/train-* - config_name: WDR91 data_files: - split: train path: WDR91/train-* - config_name: WDR91_test data_files: - split: train path: WDR91_test/train-* ---

提供机构：

wanglab

搜集汇总

数据集介绍

构建方式

在计算药物化学领域，delbert_data数据集通过整合多个靶点的高通量筛选数据构建而成。该数据集涵盖了DCAF7、LRRK2、SETDB1、WDR12和WDR91等多个蛋白质靶点的化合物活性信息，每个配置均包含数十万至数百万的样本。构建过程中，化合物通过标准化流程转化为多种分子指纹表示，包括ECFP4、ECFP6、FCFP4、FCFP6、MACCS、RDK、AVALON、ATOMPAIR和TOPTOR等指纹类型，并以稀疏索引-值对形式存储，确保了分子结构特征的精确编码。数据集的划分以单一训练集形式呈现，为机器学习模型提供了丰富的监督学习样本。

使用方法

为利用delbert_data数据集进行药物发现研究，研究者可通过HuggingFace数据集库直接加载特定靶点配置，例如‘DCAF7’或‘LRRK2’。每个数据条目包含化合物标识、文库来源、活性标签以及全套分子指纹特征。用户可依据活性标签（LABEL）构建分类或回归模型，预测化合物对特定靶点的抑制活性。丰富的指纹特征为模型提供了多样化的分子结构输入，支持从传统机器学习到图神经网络等多种算法。对于WDR91_test配置，其包含SMILES字符串与随机标识，适用于模型泛化能力的外部验证与前瞻性预测分析。

背景与挑战

背景概述

在计算药物发现领域，分子活性预测是加速新药研发的核心环节。delbert_data数据集由相关研究机构构建，专注于针对特定蛋白质靶点（如DCAF7、LRRK2、SETDB1、WDR12和WDR91）的化合物活性分类任务。该数据集整合了超过百万个化合物的多种分子指纹特征，包括ECFP、FCFP、MACCS等经典表示方法，旨在为机器学习模型提供高质量的训练资源。其创建推动了基于人工智能的虚拟筛选技术的发展，为靶向药物设计提供了重要的数据基础，显著提升了早期药物发现的效率与精度。

当前挑战

该数据集致力于解决分子活性预测中的关键挑战，即如何从高维稀疏的分子指纹中准确识别具有生物活性的化合物。构建过程中面临多重困难：分子指纹的多样性与高维度导致特征表示复杂，增加了模型训练的计算负担与过拟合风险；不同靶点数据的异质性要求模型具备良好的泛化能力；此外，活性标签的获取依赖昂贵的实验验证，数据标注成本高昂且可能存在噪声，这些因素共同构成了数据集应用与扩展的核心障碍。

常用场景

解决学术问题

该数据集有效解决了药物发现中化合物活性预测的数据稀缺性和表示异构性问题。通过提供多个靶点蛋白的高通量筛选数据，它支持了跨靶点泛化能力的研究，有助于探索分子特征与生物活性之间的复杂映射关系。其意义在于为学术界建立了一个可重复的基准平台，促进了图神经网络、深度森林等先进算法在化学信息学中的创新应用，并为理解多靶点选择性机制提供了数据基础。

实际应用

在实际药物研发中，delbert_data被制药企业和研究机构用于加速早期发现阶段。基于该数据集训练的模型可快速从大型化合物库中识别出对特定靶点具有潜在活性的候选分子，显著降低实验筛选的成本与时间。例如，针对LRRK2和SETDB1等与神经退行性疾病相关的靶点，该数据集支撑的预测工具能够指导合成化学家优先合成高概率活性的化合物，从而提高药物研发的成功率与效率。

数据集最近研究