Binding properties of ERB analogs to Aβ40 monomers.

NIAID Data Ecosystem2026-03-07 收录

淀粉样蛋白结合分析

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数据链接：

https://figshare.com/articles/dataset/_Binding_properties_of_ERB_analogs_to_A_946_40_monomers_/666409 数据链接链接失效反馈

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资源简介：

Poor binding: less than 3% of the dye bound to 25 µM Aβ40

创建时间：

2013-02-28

OpenFEPOPS data directory containing the DUDE diversity set pre-generated descriptors, target CSVs and results files.

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A zip archive containing the processed DUDE 1 diversity set and used in the benchmarking of OpenFEPOPS (https://github.com/JustinYKC/FEPOPS)[1] Mysinger MM, Carchia M, Irwin JJ, Shoichet BK

Figshare2023-09-05 更新80

20210730 Enamine HLL Lipinski Filtered One Hot Data (n=228539, t=64, f=26)

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HLL from (https://enamine.net/compound-libraries/diversity-libraries). Data has been Lipinski Filtered, rdkit charge/radical filtered, and only contains molecules that have the listed atoms. Data is o

Figshare2021-07-31 更新50

Simulation input files and datasets for the article: "RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models".

模拟计算

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This folder contains:1) examples for simulating breakthrough curves, estimating mixture adsorption isotherms and fitting of pure component isotherms. These examples are also present in the open source

DataCite Commons2023-04-14 更新40

B_10

量子化学计算

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A subset of the QCDGE database whose molecules are collected from PubChemQC database and whose molecules are equal to 10 heavy atoms (C, N, O, F).

Figshare2024-08-28 更新70

predicting drug likeness and molecular activity

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COVID-19活性预测

During our research in generating or optimizing molecules to be drug candidates by extending deep reinforcement learning and graph neural networks algorithms, we used GEOM data [1], and we had an idea

IEEE50

Binding properties of ERB analogs to Aβ40 monomers.

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