2D chemical descriptors for drugs and counterions.

Figshare2025-01-30 更新2026-04-28 收录

分子描述符

ADMET预测

数据链接：

https://figshare.com/articles/dataset/2D_chemical_descriptors_for_drugs_and_counterions_/28315898 数据链接链接失效反馈

官方服务：

资源简介：

Raw 2D molecular properties exported from Simulations Plus ADMET Predictor 11 before pre-processing (see Methods). (CSV)

创建时间：

2025-01-30

openadmet/openadmet-expansionrx-challenge-data

药物发现

ADMET预测

这是OpenADMET-ExpansionRx盲测挑战赛中使用的完整数据集，该挑战赛于2026年1月19日结束。数据集最初分为训练集和盲测测试集，现在发布了完整数据集，其中包含Expansion Therapeutics公司在RNA介导疾病药物研发活动中收集的真实ADMET数据。在优化候选分子的临床前项目中，Expansion收集了各种ADMET数据，用于研究脱靶效应和感兴趣的属性。数据集包含两个

Hugging Face2026-01-27 更新220

Descriptors list full AlvaDesc

分子描述符

化学信息学

A comprehensive set of molecular descriptors was calculated using AlvaDesc, including physicochemical, topological, geometrical, and surface-related parameters.

Zenodo2026-04-27 更新50

Meanings of the robust descriptors influencing significantly the CP-response of peptides.

计算肽化学

分子描述符

1Weighted Holistic Invariant Molecular descriptors. 23D-Molecular Representation of Structures based on Electron diffraction.

NIAID Data Ecosystem40

OpenFEPOPS data directory containing the DUDE diversity set pre-generated descriptors, target CSVs and results files.

分子筛选

分子描述符

A zip archive containing the processed DUDE 1 diversity set and used in the benchmarking of OpenFEPOPS (https://github.com/JustinYKC/FEPOPS)[1] Mysinger MM, Carchia M, Irwin JJ, Shoichet BK

Figshare2023-09-05 更新80

MOESM7 of Feature optimization in high dimensional chemical space: statistical and data mining solutions

药物化学特征工程

分子描述符

Additional file 7: Table S10. Weighted burden number descriptor values (PCAD) of FDA approved drugs and that of PubChem molecules which were enlisted in TableÂ 3.

Figshare2018-07-13 更新40

2D chemical descriptors for drugs and counterions.

资源简介：

相关数据集