Structures of chalcones as CDK1 inhibitors.

Figshare2016-08-13 更新2026-04-29 收录

药物分子设计

激酶抑制剂

数据链接：

https://figshare.com/articles/dataset/Structures_of_chalcones_as_CDK1_inhibitors_/3579735 数据链接链接失效反馈

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资源简介：

Experimental and predicted activities (log(1/IC50)) using models CoMSIA models.

创建时间：

2016-08-13

Optimization of a Novel Series of Ataxia-Telangiectasia Mutated Kinase Inhibitors as Potential Radiosensitizing Agents

激酶抑制剂

放射增敏剂

We previously reported a novel inhibitor of the ataxia-telangiectasia mutated (ATM) kinase, which is a target for novel radiosensitizing drugs. While our initial lead, compound 4, was relatively poten

NIAID Data Ecosystem70

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

DataSheet2_Assessing the effect of forcefield parameter sets on the accuracy of relative binding free energy calculations.xlsx

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

QSAR data of indigo, indirubin, and isoindigotin, including tautomers

构效关系

药物分子设计

Quantitative structure-activity relationship (QSAR) data of indigo and the isomers indirubin and isoindigotin, as well as their tautomers.

Zenodo2022-01-27 更新20