中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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Discovery of novel SOS1 inhibitors using machine learning
期刊论文
OAI收割
RSC MEDICINAL CHEMISTRY, 2024, 卷号: 15, 期号: 4, 页码: 1392-1403
作者:
Duo, Lihui
;
Chen, Yi
;
Liu, Qiupei
;
Ma, Zhangyi
;
Farjudian, Amin
  |  
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2024/05/07
Application of ensemble learning for predicting GABA
A
receptor agonists
期刊论文
OAI收割
COMPUTERS IN BIOLOGY AND MEDICINE, 2024, 卷号: 169, 页码: 13
作者:
Xiao, Fu
;
Ding, Xiaoyu
;
Shi, Yan
;
Wang, Dingyan
;
Wang, Yitian
  |  
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2024/03/25
GABA(A )receptor
Benzodiazepine
Agonist
Machine learning
Classification
Discovery of hematopoietic progenitor kinase 1 inhibitors using machine learning-based screening and free energy perturbation
期刊论文
OAI收割
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2024, 页码: 13
作者:
Feng, Dazhi
;
Liu, Bo
;
Chen, Zhiwei
;
Xu, Jinyi
;
Geng, Meiyu
  |  
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2024/02/27
HPK1 inhibitor
machine learning
virtual screening
free energy perturbation
structural modification
KinomeMETA: meta-learning enhanced kinome-wide polypharmacology profiling
期刊论文
OAI收割
BRIEFINGS IN BIOINFORMATICS, 2024, 卷号: 25, 期号: 1, 页码: 15
作者:
Ren, Qun
;
Qu, Ning
;
Sun, Jingjing
;
Zhou, Jingyi
;
Liu, Jin
  |  
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2024/05/07
kinome profiling
kinase inhibitors
polypharmacology
deep learning
meta-learning
Discovery of novel isopropanolamine inhibitors against MoTPS1 as potential fungicides with unique mechanisms
期刊论文
OAI收割
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2023, 卷号: 260, 页码: 14
作者:
Jiang, Zhiyang
;
Shi, Dongmei
;
Chen, Yitong
;
Li, Huilin
  |  
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/12/08
Rice blast
Trehalose-6-phosphate synthase
Isopropanolamine compounds
Inhibitor
Fungicidal mechanism
Discovery of novel cGAS inhibitors based on natural flavonoids
期刊论文
OAI收割
BIOORGANIC CHEMISTRY, 2023, 卷号: 140, 页码: 14
作者:
Li, Jiameng
;
Xiong, Muya
;
Liu, Jiayuan
;
Zhang, Fengping
;
Li, Minjun
  |  
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/12/08
Cyclic GMP-AMP synthase
Inhibitor
Flavonoids
Crystal structure
Virtual screening
Identification of 3H-benzo[b] [1,4] diazepine derivatives as PPAR alpha agonists by in silico studies and biochemical evaluation
期刊论文
OAI收割
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023, 页码: 16
作者:
Li, Yue
;
Lv, Mengjia
;
Shen, Meiling
;
Gu, Xi
;
Zhang, Li
  |  
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2023/10/17
NAFLD
PPAR alpha agonist
virtual screening
biochemical evaluation
D3CARP: a comprehensive platform with multiple-conformation based docking, ligand similarity search and deep learning approaches for target prediction and virtual screening
期刊论文
OAI收割
COMPUTERS IN BIOLOGY AND MEDICINE, 2023, 卷号: 164, 页码: 8
作者:
Shi, Yulong
;
Zhang, Xinben
;
Yang, Yanqing
;
Cai, Tingting
;
Peng, Cheng
  |  
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2023/10/17
Target prediction
Virtual screening
Molecular docking
Ligand similarity search
Deep learning
Discovery of Novel SIRT1/2 Inhibitors with Effective Cytotoxicity against Human Leukemia Cells
期刊论文
OAI收割
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 页码: 11
作者:
Cai, Haiyan
;
Wang, Yingying
;
Zhang, Jing
;
Wei, Zhenquan
;
Yan, Teng
  |  
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2023/10/17
MEDIATE-Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions
期刊论文
OAI收割
EXPERT OPINION ON DRUG DISCOVERY, 2023, 页码: 13
作者:
Vistoli, Giulio
;
Manelfi, Candida
;
Talarico, Carmine
;
Fava, Anna
;
Warshel, Arieh
  |  
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2023/10/17
Collaborative computing
virtual screening
docking simulations
drug repurposing
SARS-CoV-2
artificial intelligence