数据链接:
官方服务:
资源简介:
Predicted activity for nucleozin analogues.
应用场景:
创建时间:
2023-02-10
相关数据集
QSAR classification and regression models for β-secretase inhibitors using relative distance matrices
The development of robust QSAR models to predict the activity of molecules of β-secretase inhibitors is an area of interest due to the increase of Alzheimer’s disease in patients in the global populat
DataCite Commons2025-05-01 更新90
Additional file 1 of Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models
Additional file 1. Dataset with original downloaded ChEMBL bioactivities for hCA II, IX and XII.
Figshare2021-03-06 更新50
DTBAffinity_data
A feature-rich regression pipeline that concatenates chemically meaningful ligand descriptors (RDKit/Mordred physicochemical and topological indices, MACCS keys, Open Babel fingerprints, circular ECFP
Figshare2025-08-27 更新10
Alkyne Derivatives of SARS-CoV‑2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine
Nirmatrelvir (PF-07321332) is a nitrile-bearing small-molecule inhibitor that, in combination with ritonavir, is used to treat infections by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2
NIAID Data Ecosystem70
Quantifying the hardness of bioactivity prediction tasks for transfer learning
This dataset contains the following information about FS-Mol dataset: Embedding of all the molecules in each task with different featurization methods External chemical distance between train and
NIAID Data Ecosystem10



