首页/数据集/Additional file 2 of A new workflow for the effective curation of membrane permeability data from open ADME information

Additional file 2 of A new workflow for the effective curation of membrane permeability data from open ADME information

NIAID Data Ecosystem2026-05-01 收录

药代动力学数据管理

药物渗透性

数据链接：

https://figshare.com/articles/dataset/Additional_file_2_of_A_new_workflow_for_the_effective_curation_of_membrane_permeability_data_from_open_ADME_information/26693074 数据链接链接失效反馈

官方服务：

资源简介：

Additional file 2. KNIME workflow.

应用场景：

创建时间：

2024-03-14

相关数据集

caco2_wang

药物渗透性

细胞模型研究

## Dataset Details ### Dataset Description The human colon epithelial cancer cell line, Caco-2, is used as an in vitro model to simulate the human intestinal tissue. The experimental result on the

魔搭社区2026-04-28 更新580

Ex vivo permeation kinetics models of geniposide from the optimized formulations.

药物渗透性

处方优化

Ex vivo permeation kinetics models of geniposide from the optimized formulations.

NIAID Data Ecosystem60

Modulation of the Passive Permeability of Semipeptidic Macrocycles: N- and C‑Methylations Fine-Tune Conformation and Properties

药物渗透性

肽类药物设计

Incorporating small modifications to peptidic macrocycles can have a major influence on their properties. For instance, N-methylation has been shown to impact permeability. A better understanding of t

Figshare2021-05-13 更新30

碘海醇结构的小分子渗透性预测评价数据

药物渗透性

ADMET性质

本数据的核心应用在于加速新型造影剂及类似大分子量、多羟基分子的生物利用度与跨膜运输研究。企业内部应用：因造影剂通常具有较大的分子量和较高的极性，其细胞膜渗透性往往是限制其口服吸收或组织分布的关键瓶颈。在药物发现的早期阶段，研发团队可利用此数据训练的深度学习模型，对海量虚拟候选化合物进行高通量虚拟筛选（HTVS），在无需进行繁琐的体外 Caco-2 细胞实验的前提下，快速预测其表观渗透系数（Pap

浙江省数据知识产权登记平台2026-05-11 更新90

Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 10, 2091–2100.

药物渗透性

LFER构效关系建模

Literature values of the in vivo distribution (BB) of drugs from blood, plasma, or serum to rat brain have been assembled for 207 compounds (233 data points). Wefind that data on in vivo distribution

QSAR DataBank2015-01-14 更新30