数据链接:
官方服务:
资源简介:
Pharmacophore hypothesis identified by Phasea.
应用场景:
创建时间:
2019-01-03
相关数据集
In silico drug discovery of IKK-β inhibitors from 2-amino-3-cyano-4-alkyl-6-(2-hydroxyphenyl) pyridine derivatives based on QSAR, docking, molecular dynamics and drug-likeness evaluation studies
The Inhibitor of IKK-β (nuclear factor kappa B kinase subunit beta), a specific modulator of NF-κB (nuclear factor-κB), is considered a valid target to discover new active compounds for various cancer
Figshare2020-09-19 更新30
Comparative in silico physico-chemical properties and ADMET profile of LASSBio-1586 and the anti-inflammatory drugs indomethacin and meloxicam.
Comparative in silico physico-chemical properties and ADMET profile of LASSBio-1586 and the anti-inflammatory drugs indomethacin and meloxicam.
Figshare2018-07-30 更新20
Table1_Screening of potential inhibitors targeting the main protease structure of SARS-CoV-2 via molecular docking.XLSX
The novel coronavirus disease (COVID-19) caused by SARS-CoV-2 virus spreads rapidly to become a global pandemic. Researchers have been working to develop specific drugs to treat COVID-19. The main pro
NIAID Data Ecosystem10
Applying Linear and Non-Linear Methods for Parallel Prediction of Volume of Distribution and Fraction of Unbound Drug
Volume of distribution and fraction unbound are two key parameters in pharmacokinetics. The fraction unbound describes the portion of free drug in plasma that may extravasate, while volume of distribu
NIAID Data Ecosystem20
An accurate binding free energy method from end-state MD simulations (ANI_LIE test files)
Required files are added.
Zenodo2022-05-15 更新10



