Bioactivity score of top six compounds with different human receptors.

NIAID Data Ecosystem2026-05-01 收录

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https://figshare.com/articles/dataset/Bioactivity_score_of_top_six_compounds_with_different_human_receptors_/24578548 数据链接链接失效反馈

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Bioactivity score of top six compounds with different human receptors.

创建时间：

2023-11-16

Compound 3 vs. Compound 8: primary activity and in vitro ADME profiling.

药代动力学评估

药物早期筛选

aIC50 values (nM) were obtained as described in the Methods section. bMetabolic stability is reported as percentage of the original compound, at 1 µM, that remained after the incubation with liver mic

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Pharmacokinetic (ADME) profile of the highly effective compound C2, generated using the SwissADME server.

药代动力学预测

药物早期筛选

Pharmacokinetic (ADME) profile of the highly effective compound C2, generated using the SwissADME server.

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Dataset for CAR Shared Pathway of 11 Active Pharmaceutical Ingredients

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Exported output data from the CAR shared pathway from 11 target Active Pharmaceutical Ingredients. Data related to SusPharma Project (HORIZON-HLTH-2021-IND-07 grant agreement No 101057430 and UKRI Hor

DataCite Commons2024-11-14 更新50

Screening of 6000 compounds for uncoupling activity: input parameters, the predicted uncoupling activity, as well as the results in respect to structural alerts

化学物毒性预测

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Protonophoric uncoupling of phosphorylation is an important factor when assessing chemicals for their toxicity, and has recently moved into focus in pharmaceutical research with respect to the treatme

DataONE2021-11-09 更新60

钆特醇结构的小分子渗透性预测评价数据

造影剂渗透性预测

药物早期筛选

造影剂因分子量大（通常500～1500 g/mol）、极性表面积高（TPSA普遍超过140 Å²），整体理化性质远超传统Lipinski五规则适用范围，通用ADMET预测工具对此类分子的渗透性预测精度严重不足。细胞膜渗透性是限制造影剂口服吸收及组织分布的关键瓶颈，然而现有公开Caco-2渗透性数据库对造影剂母核结构及其药典法定杂质的覆盖极为有限，导致研发团队在早期筛选阶段只能依赖耗时耗力的体外Ca

浙江省数据知识产权登记平台2026-05-07 更新50

Bioactivity score of top six compounds with different human receptors.

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