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The list and targets of the drugs used in the combinatorial studies.

Figshare2015-12-02 更新2026-04-29 收录

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https://figshare.com/articles/dataset/_The_list_and_targets_of_the_drugs_used_in_the_combinatorial_studies_/1107072 数据链接链接失效反馈

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The list and targets of the drugs used in the combinatorial studies.

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2015-12-02

药物发现

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MoleculeACE ChEMBL287 Ki数据集，源自ChEMBL数据库，经过MoleculeACE处理用于评估活性悬崖。该数据集的目标是预测分子对Sigma非阿片类细胞内受体的抑制常数(Ki)。数据集包含1328个样本，适用于回归任务，推荐使用activity_cliff方式进行数据拆分，并以均方根误差(RMSE)作为评估指标。

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Additional file 9 of Predicted antiviral drugs Darunavir, Amprenavir, Rimantadine and Saquinavir can potentially bind to neutralize SARS-CoV-2 conserved proteins

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Additional file 1: S9. List of drug binding hits for 5C8S-NSP14.

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Fragment-based Discovery of an apoE4 Stabilizer

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Fragment-based Discovery of an apoE4 Stabilizer Descriptor: 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E Authors: Jakob, C.G, Qiu, W. Depos

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BindingDB Entry 10506: P300/CBP HAT inhibitors

生物化学

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Small molecule binding data for protein Histone acetyltransferase p300, Uniprot Q09472

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Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-2,3-dihydro-1H-isoindol-1-one

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Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-2,3-dihydro-1H-isoindol-1-one Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-2,3-dihydro-1H-isoindol-1-on

Protein Data Bank Japan2024-11-20 更新30

The list and targets of the drugs used in the combinatorial studies.

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