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Binding affinity and free energy prediction of minor groove binders.

NIAID Data Ecosystem2026-03-11 收录

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https://figshare.com/articles/dataset/Binding_affinity_and_free_energy_prediction_of_minor_groove_binders_/9744509 数据链接链接失效反馈

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资源简介：

Binding affinity and free energy prediction of minor groove binders.

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创建时间：

2019-08-28

药物分子设计

自由能微扰计算

Software for accurate prediction of protein-ligand binding affinity can be a key enabling tool for small molecule drug discovery. Free energy perturbation (FEP) is a computational technique that can b

NIAID Data Ecosystem60

Structure–Activity Relationships of Benzimidazole-Based Glutaminyl Cyclase Inhibitors Featuring a Heteroaryl Scaffold

药物分子设计

阿尔茨海默病治疗

Glutaminyl cyclase (hQC) has emerged as a new potential target for the treatment of Alzheimer’s disease (AD). The inhibition of hQC prevents of the formation of the Aβ3(pE)‑40,42 species which were sh

Figshare2016-02-18 更新20

Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure

结合自由能

药物分子设计

Binding free energy calculations using alchemical free energy (AFE) methods are widely considered to be the most rigorous tool in the computational drug discovery arsenal. Despite this, the calculatio

Figshare2021-02-03 更新10

Statistical results of CoMSIA models with different combinations of molecular fields.

定量构效关系建模

药物分子设计

Statistical results of CoMSIA models with different combinations of molecular fields.

Figshare2025-06-17 更新30

Structure–Activity Relationship of para-Carborane Selective Estrogen Receptor β Agonists

雌激素受体激动剂

药物分子设计

Selective agonism of the estrogen receptor (ER) subtypes, ERα and ERβ, has historically been difficult to achieve due to the high degree of ligand-binding domain structural similarity. Multiple effort

Figshare2021-06-28 更新10

Binding affinity and free energy prediction of minor groove binders.

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