官方服务:
资源简介:
TPSA(Tot) nHDon NRS Model
应用场景:
创建时间:
2015-05-16
相关数据集
karina-zadorozhny/M320M-multi-modal-molecular-dataset
M3-20M是一个大规模的多模态分子数据集,包含超过2000万个分子,整合了SMILES、分子图、3D结构、物理化学性质和文本描述等多种分子表示。此存储库中托管的数据集包含SMILES和文本描述,而其他特性可以使用原始GitHub存储库中的工具进行提取。
Hugging Face2025-02-10 更新110
Crystal Structures of Ask1-inhibitor Complexes
Crystal Structures of Ask1-inhibitor Complexes Descriptor: 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine, ACETATE ION, MITOGEN-ACTIVATED PROTEIN KINASE KINAS
Protein Data Bank Japan2023-12-20 更新70
Characterization of topological descriptors.
Accurate prediction of the physicochemical properties of drug compounds is critical for the development of effective and safe antibiotics. In this study, we employ advanced machine learning techniques
NIAID Data Ecosystem30
Energy values obtained in molecular docking calculations with survivin.
Energy values obtained in molecular docking calculations with survivin.
NIAID Data Ecosystem80
Additional file 1 of QPHAR: quantitative pharmacophore activity relationship: method and validation
Additional file 1. Metadata of all datasets used for CV studies with 20–80 split.
DataCite Commons2021-08-10 更新70



