Crystal Structures of Ask1-inhibitor Complexes Descriptor: 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine, ACETATE ION, MITOGEN-ACTIVATED PROTEIN KINASE KINAS

Protein Data Bank Japan2023-12-20 更新70

Discovery of a Dual Tubulin and Poly(ADP-Ribose) Polymerase‑1 Inhibitor by Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, and Biological Evaluation

双靶点抗肿瘤药物发现

药物设计

Dual inhibition of tubulin and poly(ADP-ribose) polymerase-1 (PARP-1) may become an attractive approach for cancer therapy. Here, we discover a dual tubulin/PARP-1 inhibitor (termed as TP-3) using st

NIAID Data Ecosystem10

A consensus compound/bioactivity dataset for data-driven drug design and chemogenomics

药物设计

化学基因组学

This is the updated version of the dataset from 10.5281/zenodo.6320761 Information The diverse publicly available compound/bioactivity databases constitute a key resource for data-driven applicati

NIAID Data Ecosystem80

Table_1_Exploring the mechanism of action of Xuanfei Baidu granule (XFBD) in the treatment of COVID-19 based on molecular docking and molecular dynamics.xlsx

中药抗COVID-19机制

药物设计

PurposeThe Corona Virus Disease 2019 (COVID-19) pandemic has become a challenge of world. The latest research has proved that Xuanfei Baidu granule (XFBD) significantly improved patient’s clinical sym

NIAID Data Ecosystem30

Enhancing Drug Design with Uni-QSAR: A Multi-Dimensional Feature Fusion Solution

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