首页/数据集/Virtual screening results selected phytocompounds of JME docked with the human MAPK3.

Virtual screening results selected phytocompounds of JME docked with the human MAPK3.

Figshare2023-01-30 更新2026-04-28 收录

数据链接：

https://figshare.com/articles/dataset/Virtual_screening_results_selected_phytocompounds_of_JME_docked_with_the_human_MAPK3_/21978857 数据链接链接失效反馈

官方服务：

资源简介：

Virtual screening results selected phytocompounds of JME docked with the human MAPK3.

应用场景：

创建时间：

2023-01-30

基于结构的虚拟筛选

共价抑制剂设计

We present a fast and effective covalent docking approach suitable for large-scale virtual screening (VS). We applied this method to four targets (HCV NS3 protease, Cathepsin K, EGFR, and XPO1) with k

NIAID Data Ecosystem60

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

基于结构的虚拟筛选

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 Ecosystem40

Small-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based Docking

别构调节剂发现

基于结构的虚拟筛选

Finding small molecules that target allosteric sites remains a grand challenge for ligand discovery. In the protein kinase field, only a handful of highly selective allosteric modulators have been fou

NIAID Data Ecosystem20

Identification of Plasmodium falciparum Spermidine Synthase Active Site Binders through Structure-Based Virtual Screening

抗疟药物发现

基于结构的虚拟筛选

Seven novel binders, binding in the active site of Plasmodium falciparum spermidine synthase, were identified by structure-based virtual screening. The binding of these compounds was experimentally ve

NIAID Data Ecosystem40

Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening

丁酰胆碱酯酶抑制剂发现

基于结构的虚拟筛选

Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopy

Protein Data Bank Japan2024-11-20 更新30

Virtual screening results selected phytocompounds of JME docked with the human MAPK3.

资源简介：

相关数据集