Top scoring ligands identified through virtual screening.

Figshare2018-06-06 更新2026-04-29 收录

虚拟筛选

药物发现

数据链接：

https://figshare.com/articles/dataset/Top_scoring_ligands_identified_through_virtual_screening_/6452402 数据链接链接失效反馈

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Top scoring ligands identified through virtual screening.

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2018-06-06

scikit-fingerprints/MoleculeACE_chembl287_ki

药物发现

机器学习

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。

Hugging Face2025-10-15 更新110

BindingDB Entry 10506: P300/CBP HAT inhibitors

生物化学

药物发现

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

Mendeley Data2024-03-27 更新80

GPCR complexes utilized in re-docking and cross-docking setup.

GPCR分子对接

药物发现

*RET = Retinal, P32 = Cyanopindolol, CAU = Carazolol, Y00 = Dobutamine, WHJ = Carmoterol, 5FW = Isoprenaline, 68H = Salbutamol, *TIM = Timolol, JRZ = ICI 118,551GPCR complexes utilized in re-docking a

Figshare2015-12-03 更新30

MMP12 complex with a beta hydroxy carboxylic acid

生物化学

药物发现

MMP12 complex with a beta hydroxy carboxylic acid Descriptor: (3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid, CALCIUM ION, GLYCEROL, ... Authors: Holmes, I.P, Gaines, S, Watson, S.P, Lorthioir, O, Walke

Protein Data Bank Japan2024-05-08 更新80

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

蛋白质晶体

药物发现

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

Top scoring ligands identified through virtual screening.

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