相关数据集
Machine learning-based predictive models for identifying high active compounds against HIV-1 integrase
HIV-integrase is an important drug target because it catalyzes chromosomal integration of proviral DNA towards establishing latent infection. Computer-aided drug design has immensely contributed to id
DataCite Commons2022-05-18 更新120
Discovery, Optimization, and Evaluation of Potent and Highly Selective PI3Kγ–PI3Kδ Dual Inhibitors
An electronic density model was developed and used to identify a novel pyrrolotriazinone replacement for a quinazolinone, a commonly used moiety to impart selectivity in inhibitors for PI3Kγ and PI3Kδ
NIAID Data Ecosystem80
Schrodinger Phase databases for Enamine REAL lead-like library of 1.56 billion compounds (March 2021)
This dataset contains a total of 781 Phase databases in 20 subfolders, created from Enamine REAL lead-like library downloaded in March 2021 (1.56 billion compounds). The compound order in the library
DataCite Commons2023-02-08 更新120
Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and in - vitro evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor
A lysine-specific demethylase is an enzyme that selectively eliminates methyl groups from lysine residues. KDM5A, also known as JARID1A or RBP2, belongs to the KDM5 Jumonji histone demethylase subfami
DataCite Commons2025-11-12 更新70
