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Binding free energy for 32 components with potential liver injury.

Figshare2019-05-29 更新2026-04-29 收录

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Binding free energy for 32 components with potential liver injury.

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创建时间：

2019-05-29

药物中毒

肝毒性预测

Risk stratification in paracetamol (acetaminophen) poisoning is crucial because hepatotoxicity is common and can be mitigated with treatment. However, current risk stratification tools have limitation

DataCite Commons2023-02-06 更新60

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

药物结合自由能计算

药物发现优化

Accurate ranking of compounds with regards to their binding affinity to a protein using computational methods is of great interest to pharmaceutical research. Physics-based free energy calculations ar

Figshare2020-08-19 更新50

Comparison of calculated Binding free energies for COX-2 selective drugs with known experimental data.

药物结合自由能计算

COX-2抑制剂

aΔGEle = ΔEelectrostatic + ΔGpolar. bΔGexp = −RTln(IC50).

NIAID Data Ecosystem40

QSAR Modeling of ToxCast Assays Relevant to the Molecular Initiating Events of AOPs Leading to Hepatic Steatosis

肝毒性预测

QSAR毒理学建模

Nonalcoholic hepatic steatosis is a worldwide epidemiological concern since it is among the most prominent hepatic diseases. Indeed, research in toxicology and epidemiology has gathered evidence that

Figshare2018-07-26 更新50

Tabulated free energy results from 5 ns MD simulation.

分子动力学模拟

药物结合自由能计算

Free energies, if available, are given for each compound at each docking site. The corresponding compound RMSD is also given as an indication of change from initial docked conformation at the start of

Figshare2022-06-16 更新40

Binding free energy for 32 components with potential liver injury.

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