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Examples of how target protein structure can assist drug discovery and development.

NIAID Data Ecosystem2026-03-07 收录

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https://figshare.com/articles/dataset/_Examples_of_how_target_protein_structure_can_assist_drug_discovery_and_development_/548601 数据链接链接失效反馈

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Examples of how target protein structure can assist drug discovery and development.

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创建时间：

2013-02-21

抑制剂结构生物学

基于结构的药物设计

Structure of Compound 5 bound to the CHK1 10-point mutant Descriptor: (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclo

Protein Data Bank Japan2023-11-15 更新80

Structure-Guided Chemical Optimization of Bicyclic Peptide (Bicycle) Inhibitors of Angiotensin-Converting Enzyme 2

基于结构的药物设计

ACE2抑制剂

Angiotensin-converting enzyme 2 (ACE2) is a metalloprotease that cleaves angiotensin II, a peptide substrate involved in the regulation of hypertension. Here, we identified a series of constrained bic

Figshare2023-07-11 更新30

Cryo-EM structure of the CMF-019-bound human APLNR-Gi complex

蛋白结构生物学

基于结构的药物设计

Cryo-EM structure of the CMF-019-bound human APLNR-Gi complex Descriptor: (3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid, Apelin receptor, Guan

Protein Data Bank Japan2025-07-23 更新20

Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations

药物结合亲和力预测

基于结构的药物设计

Relative binding free energy (RBFE) prediction methods such as free energy perturbation (FEP) are important today for estimating protein–ligand binding affinities. Significant hardware and algorithmic

Figshare2020-01-28 更新50

X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor 617

蛋白质结构解析

基于结构的药物设计

X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor 617 Descriptor: (2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-

Protein Data Bank Japan2026-03-04 更新20

Examples of how target protein structure can assist drug discovery and development.

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