vmsavla/ro4_vs_d2
收藏Hugging Face2025-04-23 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/vmsavla/ro4_vs_d2
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资源简介：
RO4 Virtual Screening数据集包含了超过1500万个来自Enamine REAL库的化合物对d2蛋白靶标的结构基础虚拟筛选对接得分。数据集包括经过清洗的SMILES字符串、化合物ID、对接得分以及Bemis-Murcko支架，并基于支架分割以支持机器学习的健壮基准测试。
This dataset contains docking scores for over 15 million compounds from the Enamine REAL library screened against the d2 protein target using structure-based virtual screening. It includes sanitized SMILES strings, compound identifiers, docking scores, and Bemis-Murcko scaffolds, and is split based on scaffolds to support robust machine learning benchmarking.
提供机构：
vmsavla
