Oxidative stress is a key feature of Alzheimer’s disease (AD) and other neurodegenerative disorders. The Kelch-like ECH-associated protein 1 (Keap1)–nuclear factor erythroid 2–related factor 2 (Nrf2)

NIAID Data Ecosystem40

Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2‑Acylpyrrole Derivatives

抗寄生虫药物发现

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In this work, the SOFT.PTML tool has been used to pre-process a ChEMBL dataset of pre-clinical assays of antileishmanial compound candidates. A comparative study of different ML algorithms, such as lo

NIAID Data Ecosystem30

DataSheet1_Targeting CB2 and TRPV1: Computational Approaches for the Identification of Dual Modulators.docx

多靶点药物设计

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Both metabotropic (CBRs) and ionotropic cannabinoid receptors (ICRs) have implications in a range of neurological disorders. The metabotropic canonical CBRs CB1 and CB2 are highly implicated in these

NIAID Data Ecosystem40

Prioritizing neuroactive ligands using motif-guided docking and zebrafish profiling

计算药物筛选

神经药理学验证

Virtual screening of ultra-large chemical libraries is a highly effective strategy for early-stage drug discovery. However, these pipelines often yield thousands of molecules that pass computational f

Zenodo2026-03-13 更新40

In Silico Screening of Coffee Plant Natural Products as Lead Compounds for Stroke Remedy (Supplementary material)

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