中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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上海药物研究所 [87]
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Intelligent design and construction of novel APN-based theranostic probe driven by advanced computational methods
期刊论文
OAI收割
CHINESE CHEMICAL LETTERS, 2024, 卷号: 35, 期号: 2, 页码: 6
作者:
Zhu, Yingli
;
Qian, Jie
;
Yu, Kunqian
;
Hou, Jing
;
Ma, Yeshuo
  |  
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2024/01/26
Theranostic probe
Artificial intelligence
Conformational restriction
Fluorescence restoration
Design strategy
The emergence of machine learning force fields in drug design
期刊论文
OAI收割
MEDICINAL RESEARCH REVIEWS, 2024, 页码: 36
作者:
Chen, Mingan
;
Jiang, Xinyu
;
Zhang, Lehan
;
Chen, Xiaoxu
;
Wen, Yiming
  |  
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2024/02/19
computational chemistry
drug design
force field
machine learning
molecular modeling
Discovery of Potent and Selective CB2 Agonists Utilizing a Function-Based Computational Screening Protocol
期刊论文
OAI收割
ACS CHEMICAL NEUROSCIENCE, 2023, 卷号: 14, 期号: 21, 页码: 3941-3958
作者:
Ge, Haixia
;
Ji, Beihong
;
Fang, Jiahui
;
Wang, Jiayang
;
Li, Jing
  |  
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/12/11
function-based ligand design
receptor-ligandbinding profile
CB1/CB2
structure-activityrelationship
Sequence-based drug design as a concept in computational drug design
期刊论文
OAI收割
NATURE COMMUNICATIONS, 2023, 卷号: 14, 期号: 1, 页码: 21
作者:
Chen, Lifan
;
Fan, Zisheng
;
Chang, Jie
;
Yang, Ruirui
;
Hou, Hui
  |  
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2023/10/17
Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation
期刊论文
OAI收割
JOURNAL OF CHEMINFORMATICS, 2023, 卷号: 15, 期号: 1, 页码: 14
作者:
Zhang, Zimei
;
Wang, Gang
;
Li, Rui
;
Ni, Lin
;
Zhang, RunZe
  |  
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2023/10/17
Conformations generation
Autoregressive
Transformer
Deep learning
Small molecules
Two dimensional measurements of receptor ligand interactions
期刊论文
OAI收割
FRONTIERS IN MOLECULAR BIOSCIENCES, 2023, 卷号: 10, 页码: 1154074
作者:
Zheng SJ(郑松杰)
;
Zou M(邹敏)
;
Shao YF(邵颖峰)
;
Wu, Huaping
;
Wu, Helong
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2023/04/20
receptor ligand interaction
binding kinetics
kinetic on rate
kinetic off rate
binding affinity
two dimensional measuring methods
Learning with uncertainty to accelerate the discovery of histone lysine-specific demethylase 1A (KDM1A/LSD1) inhibitors
期刊论文
OAI收割
BRIEFINGS IN BIOINFORMATICS, 2022, 页码: 14
作者:
Wang, Dong
;
Wu, Zhenxing
;
Shen, Chao
;
Bao, Lingjie
;
Luo, Hao
  |  
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2023/04/10
uncertainty estimation
graph neural network
KDM1A
LSD1 inhibitors
upper confidence bound method
virtual screening
Ligand recognition and activation of neuromedin U receptor 2
期刊论文
OAI收割
NATURE COMMUNICATIONS, 2022, 卷号: 13, 期号: 1, 页码: 7955
作者:
Zhao, Wenli
;
Zhang, Wenru
;
Wang, Mu
;
Lu, Minmin
;
Chen, Shutian
  |  
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2024/03/21
Computationally Elucidating the Binding Kinetics for Different AChE Inhibitors to Access the Rationale for Improving the Drug Efficacy
期刊论文
OAI收割
JOURNAL OF PHYSICAL CHEMISTRY B, 2022, 页码: 9
作者:
Bai, Fang
;
Jiang, Hualiang
  |  
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2022/11/11
Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers
期刊论文
OAI收割
CHEMICAL SCIENCE, 2022, 卷号: 13, 期号: 31, 页码: 8953-8962
作者:
Li, Weitang
;
Huang, Zigeng
;
Cao, Changsu
;
Huang, Yifei
;
Shuai, Zhigang
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2023/07/12