Physicochemical properties of the top 6 hit compounds.

NIAID Data Ecosystem2026-03-07 收录

药物发现

理化性质

数据链接：

https://figshare.com/articles/dataset/Physicochemical_properties_of_the_top_6_hit_compounds_/205483 数据链接链接失效反馈

官方服务：

资源简介：

1Compound numbers refer to those outlined in Figure 5.

创建时间：

2012-11-29

Source data for plots in manuscript Integrative Residue-intuitive Machine Learning and Molecular Dynamics Approach to Unveil Allosteric Site and Mechanism for G-protein Couple Receptors

G蛋白偶联受体变构预测

药物发现

Source data for plots in manuscript Integrative Residue-intuitive Machine Learning and Molecular Dynamics Approach to Unveil Allosteric Site and Mechanism for G-protein Couple Receptors

Figshare2024-04-13 更新100

List of targets, compounds and approved drugs in Vitamin D metabolism pathway obtained from Workflow 1.

维生素D代谢途径

药物发现

List of targets, compounds and approved drugs in Vitamin D metabolism pathway obtained from Workflow 1.

NIAID Data Ecosystem40

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2276

药物发现

构效关系

This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL2276 (TID: 12261), and it has 1842 rows and

OpenML2016-07-15 更新30

Raw data_Submission ID: 248578315

抗菌素耐药性

药物发现

The rise of multidrug-resistant (MDR) strains has been seen as an increasing threat to global public health. Among them, carbapenemases-producing strains, mainly Gram-negative bacteria, are particular

DataCite Commons2024-12-10 更新70

Structural Interaction Fingerprints and Machine Learning for predicting and explaining binding of small molecule ligands to RNA: a benchmark dataset

RNA-小分子结合预测

药物发现

Structural Interaction Fingerprints and Machine Learning for predicting and explaining binding of small molecule ligands to RNA: a benchmark dataset. Ribonucleic acids (RNA) play crucial roles i

Zenodo2023-03-22 更新40

Physicochemical properties of the top 6 hit compounds.

资源简介：

相关数据集