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Discovery of novel covalent stabilizers for p53 Y220C using structure-based drug discovery methods
期刊论文
MOLECULAR DIVERSITY, 2025
作者:
Wen, Yiming
;
Xu, Peijia
;
Chen, Yijie
;
Meng, Jingyi
;
Zheng, Mingyue
Adobe PDF(4175Kb)
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浏览/下载:65/2
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提交时间:2025/03/03
p53 Y220C
Covalent stabilizer
Virtual screening
Molecular dynamics
DNA binding
Structure-activity relationship
Cancer therapy
Conformational Space Profiling Enhances Generic Molecular Representation for AI-Powered Ligand-Based Drug Discovery
期刊论文
ADVANCED SCIENCE, 2024, 卷号: 11, 期号: 40
作者:
Wang, Lin
;
Wang, Shihang
;
Yang, Hao
;
Li, Shiwei
;
Wang, Xinyu
Adobe PDF(4769Kb)
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浏览/下载:467/22
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提交时间:2024/09/08
cellular-level molecular activity modeling
conformational space
drug discovery
ligand-based virtual screening
molecular representation learning
Design, synthesis and biological evaluation of novel 3C-like protease inhibitors as lead compounds against SARS-CoV-2
期刊论文
FUTURE MEDICINAL CHEMISTRY, 2024
作者:
Yan, Yong
;
Liu, Hanwen
;
Wu, Di
Adobe PDF(3417Kb)
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收藏
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浏览/下载:194/0
|
提交时间:2024/05/14
3CLpro
3CLpro inhibitors
molecular docking
SARS-CoV-2
virtual screening based on pharmacophore
MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules
期刊论文
JOURNAL OF CHEMINFORMATICS, 2023, 卷号: 15, 期号: 1
作者:
Liu, Xiaohong
;
Zhang, Wei
;
Tong, Xiaochu
;
Zhong, Feisheng
;
Li, Zhaojun
Adobe PDF(2616Kb)
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浏览/下载:758/119
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提交时间:2023/05/05
De novo molecule design
Generative models
Deep learning
Virtual screening
Compound quality control
Discovery and identification of a novel small molecule BCL-2 inhibitor that binds to the BH4 domain
期刊论文
ACTA PHARMACOLOGICA SINICA, 2022
作者:
Zhou, Jing-yi
;
Yang, Rui-rui
;
Chang, Jie
;
Song, Jia
;
Fan, Zi-sheng
Adobe PDF(4057Kb)
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浏览/下载:304/0
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提交时间:2022/08/23
Bcl-2
BH4 domain
apoptosis
antitumor
virtual screening
Discovery of ARF1-targeting inhibitor demethylzeylasteral as a potential agent against breast cancer
期刊论文
ACTA PHARMACEUTICA SINICA B, 2022, 卷号: 12, 期号: 5
作者:
Chang, Jie
;
Yang, Ruirui
;
Chen, Lifan
Adobe PDF(875Kb)
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收藏
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浏览/下载:225/0
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提交时间:2022/07/01
ADP-ribosylation factor 1
Breast cancer
Demethylzeylasteral
Virtual screening
Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein
期刊论文
ACTA PHARMACOLOGICA SINICA, 2022
作者:
Wang, Lin
;
Wu, Yan
;
Yao, Sheng
;
Ge, Huan
;
Zhu, Ya
Adobe PDF(4540Kb)
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|
浏览/下载:1591/385
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提交时间:2021/08/16
SARS-CoV-2
natural products
virtual screening
spike protein
protein-protein interaction modulators
Molecular docking-based computational platform for high-throughput virtual screening
期刊论文
CCF TRANSACTIONS ON HIGH PERFORMANCE COMPUTING, 2022, 卷号: 4, 期号: 1, 页码: 63-74
作者:
Zhang, Baohua
;
Li, Hui
;
Yu, Kunqian
;
Jin, Zhong
Adobe PDF(969Kb)
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收藏
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浏览/下载:817/333
|
提交时间:2022/10/14
Binding energy
Molecular modeling
Visualization
Web services
Websites
Active compounds
Computational platforms
Computer aided drug design
High-throughput
Large-scale computing
Molecular docking
Structure-based
Supercomputing
Ultra-large-scale computing
Virtual Screening
Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 Interaction
期刊论文
FRONTIERS IN CHEMISTRY, 2021, 卷号: 9
作者:
Xiong, Jiacheng
;
Xiang, Yusen
;
Huang, Ziming
;
Liu, Xiaohong
;
Wang, Mengge
Adobe PDF(3892Kb)
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浏览/下载:422/180
|
提交时间:2021/10/22
SARS-CoV-2
angiotensin-converting enzyme 2 (ACE2)
spike protein receptor-binding domain (S-RBD)
structure-based virtual screening
protein-protein interaction (PPI) inhibitors
Identification of novel anti-inflammatory Nur77 modulators by virtual screening
期刊论文
BIOORGANIC CHEMISTRY, 2021, 卷号: 112
作者:
Ding, Xiaoyu
;
Zhao, Zijie
Adobe PDF(2637Kb)
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收藏
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浏览/下载:325/0
|
提交时间:2021/07/02
Nur77
Binding site evaluation
Virtual Screening
Inflammation
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