中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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CAS IR Grid
机构
上海药物研究所 [8]
昆明植物研究所 [3]
长春应用化学研究所 [3]
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中国科学院大学 [2]
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期刊论文 [25]
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2024 [2]
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Interaction-Based Inductive Bias in Graph Neural Networks: Enhancing Protein-Ligand Binding Affinity Predictions From 3D Structures
期刊论文
OAI收割
IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE, 2024, 卷号: 46, 期号: 12, 页码: 8191-8208
作者:
Yang, Ziduo
;
Zhong, Weihe
;
Lv, Qiujie
;
Dong, Tiejun
;
Chen, Guanxing
  |  
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2025/01/14
Proteins
Programmable logic arrays
Three-dimensional displays
Predictive models
Graph neural networks
Data models
Convolution
Protein-ligand binding affinity
graph neural networks
inductive bias
drug-target interaction
structure-based virtual screening
Target Identification and Mechanistic Characterization of Indole Terpenoid Mimics: Proper Spindle Microtubule Assembly Is Essential for Cdh1-Mediated Proteolysis of CENP-A
期刊论文
OAI收割
ADVANCED SCIENCE, 2024, 页码: 14
作者:
Peng, Yan
;
Zhang, Yumeng
;
Fang, Ruan
;
Jiang, Hao
;
Lan, Gongcai
  |  
收藏
  |  
浏览/下载:38/0
  |  
提交时间:2024/07/12
Cdh1
CENP-A regulation
colchicine-binding site inhibitor
indole terpenoid
target identification
Structural insights into the interaction of three Y- shaped ligands with PI3Kα
期刊论文
OAI收割
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2023, 卷号: 120, 期号: 34, 页码: 9
作者:
Zhou, Qingtong
;
Liu, Xiao
;
Neri, Dario
;
Li, Wenxin
;
Favalli, Nicholas
  |  
收藏
  |  
浏览/下载:33/0
  |  
提交时间:2023/12/08
phosphoinositide 3-kinase
drug target
ligand
binding pocket
chemical scaffold
Oligosaccharides from fucosylated glycosaminoglycan prevent breast cancer metastasis in mice by inhibiting heparanase activity and angiogenesis
期刊论文
OAI收割
PHARMACOLOGICAL RESEARCH, 2021, 卷号: 166, 页码: 105527
作者:
Zhou,Lutan
;
Yin,Ronghua
;
Gao,Na
;
Sun,Huifang
;
Chen,Dingyuan
  |  
收藏
  |  
浏览/下载:57/0
  |  
提交时间:2022/04/02
Oligosaccharides
Heparanase
Angiogenesis
Metastasis
FIBROBLAST-GROWTH-FACTOR
TUMOR-GROWTH
SULFATE PROTEOGLYCANS
MAMMALIAN HEPARANASE
COMBINATION
MECHANISMS
DISCOVERY
BINDING
TARGET
PI-88
Discovery of pseudolaric acid A as a new Hsp90 inhibitor uncovers its potential anticancer mechanism
期刊论文
OAI收割
BIOORGANIC CHEMISTRY, 2021, 卷号: 112, 页码: 104963
作者:
Liu,Jiangxin
;
Wu,Xing-De
;
Li,Wenyan
;
Yuan,Zaifeng
;
Yang,Kun
  |  
收藏
  |  
浏览/下载:36/0
  |  
提交时间:2022/04/02
Pseudolaric acid A
Hsp90 inhibitor
Apoptosis
NMR
Structure-activity relationship
Photoaffinity-based probe
Protein-ligand interaction
MOLECULAR CHAPERONE
PROTEIN
TARGET
CANCER
KINASE
NMR
IDENTIFICATION
SELECTIVITY
BINDING
DESIGN
Identification of the target genes of AqAPETALA3-3 (AqAP3-3) in Aquilegia coerulea (Ranunculaceae) helps understand the molecular bases of the conserved and nonconserved features of petals
期刊论文
OAI收割
NEW PHYTOLOGIST, 2020, 卷号: 227, 期号: 4, 页码: 1235-1248
作者:
Jiang, Yongchao
;
Wang, Meimei
;
Zhang, Rui
;
Xie, Jinghe
;
Duan, Xiaoshan
  |  
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2022/03/01
Aquilegia
binding sites
ChIP-seq
floral organ identity genes
petals
target genes
Pyrrole-protein adducts - A biomarker of pyrrolizidine alkaloid-induced hepatotoxicity
期刊论文
OAI收割
JOURNAL OF FOOD AND DRUG ANALYSIS, 2018, 卷号: 26, 期号: 3, 页码: 965-972
作者:
Ma, Jiang
;
Xia, Qingsu
;
Fu, Peter P.
;
Lin, Ge
  |  
收藏
  |  
浏览/下载:60/0
  |  
提交时间:2019/01/08
Pyrrolizidine alkaloids
Pyrrole-protein adducts
Covalent binding
Target protein
Mechanism-based biomarker
Clinical diagnosis
A novel class of microRNA-recognition elements that function only within open reading frames
期刊论文
OAI收割
NATURE STRUCTURAL & MOLECULAR BIOLOGY, 2018, 卷号: 25, 期号: 11, 页码: 1019-+
作者:
Zhang, Kai
;
Cai, Zhiqiang
;
Zhou, Jie
;
Cao, Ran
;
Chen, Zonggui
  |  
收藏
  |  
浏览/下载:61/0
  |  
提交时间:2019/04/28
Mediated Translational Repression
Messenger-rna Degradation
Human-cells
Mammalian Micrornas
Genomic Features
Binding Protein
Let-7 Microrna
Noncoding Rna
Coding Region
Target Sites
modifiedcitruspectininhibitedbladdertumorgrowththroughdownregulationofgalectin3
期刊论文
OAI收割
actapharmacologicasinica, 2018, 卷号: 39, 期号: 12, 页码: 1885
作者:
Fang Tian
;
Liu Dandan
;
Ning Heming
;
Liu Dan
;
Sun Jingya
  |  
收藏
  |  
浏览/下载:33/0
  |  
提交时间:2020/07/01
CANCER CELLS
APOPTOSIS
EXPRESSION
BINDING
PHOSPHORYLATION
PROGRESSION
STATISTICS
TARGET
AKT
modified citrus pectin
urinary bladder cancer
galectin-3
xenograft
cell survival
Discovery of a novel small inhibitor RJ19 targeting to human Hsp90
期刊论文
OAI收割
NUCLEAR SCIENCE AND TECHNIQUES, 2017, 卷号: 28, 期号: 10
作者:
Cao HuiLing
;
Lyu KaiKai
;
Liu Bin
;
Li Jian
;
He JianHua
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2021/02/26
ATP HYDROLYSIS
PROTEIN
CHAPERONE
IDENTIFICATION
BINDING
DESIGN
Heat shock protein 90
Drug target
Inhibitor
X-ray diffraction
Complex crystal structure