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科研机构
上海药物研究所 [31]
内容类型
期刊论文 [31]
发表日期
2021 [2]
2018 [3]
2016 [1]
2015 [1]
2013 [1]
2011 [1]
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A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling
期刊论文
JOURNAL OF CHEMINFORMATICS, 2021, 卷号: 13, 期号: 1, 页码: 17
作者:
Wang, Dingyan
;
Yu, Jie
;
Chen, Lifan
;
Li, Xutong
;
Jiang, Hualiang
收藏
  |  
浏览/下载:61/0
  |  
提交时间:2021/11/04
Uncertainty quantification
Quantitative structure-activity relationship
Bayesian neural network
Applicability domain
Bayesian inference
Error prediction
Artificial intelligence
Laboratory bioassay, greenhouse experiment and 3D-QSAR studies on berberine analogues: a search for new herbicides based on natural products
期刊论文
PEST MANAGEMENT SCIENCE, 2021, 页码: 14
作者:
Zhang, Xiaohong
;
Zhu, Tingfei
;
Bi, Xiaoyang
;
Yang, Sifan
;
Huang, Jiguang
收藏
  |  
浏览/下载:43/0
  |  
提交时间:2021/05/24
berberine analogues
worenine chloride
coptisine chloride
natural herbicide
3D-QSAR
Artificial intelligence in drug design
期刊论文
SCIENCE CHINA-LIFE SCIENCES, 2018, 卷号: 61, 期号: 10, 页码: 1191-1204
作者:
Zhong, Feisheng
;
Xing, Jing
;
Li, Xutong
;
Liu, Xiaohong
;
Fu, Zunyun
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2019/01/08
drug design
artificial intelligence
deep learning
QSAR
ADME/T
Molecular Modeling Studies on Carbazole Carboxamide Based BTK Inhibitors Using Docking and Structure-Based 3D-QSAR
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2018, 卷号: 19, 期号: 4
作者:
Li, Rui
;
Du, Yongli
;
Gao, Zhipei
;
Shen, Jingkang
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2019/01/08
rheumatoid arthritis (RA)
Broton's tyrosine kinase (BTK)
carbazole carboxamide derivatives
3D-QSAR
comparative molecular field analysis (CoMFA)
comparative molecular similarity indices analysis (CoMSIA)
artificialintelligenceindrugdesign
期刊论文
sciencechinalifesciences, 2018, 卷号: 61, 期号: 10, 页码: 1191
作者:
Zhong Feisheng
;
Xing Jing
;
Li Xutong
;
Liu Xiaohong
;
Fu Zunyun
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2020/07/01
PROTEIN-PROTEIN-INTERACTION
MACHINE LEARNING-METHODS
COMPUTATIONAL METHODS
MOLECULAR-PROPERTIES
INTERACTION NETWORKS
NEURAL-NETWORKS
PREDICTION
DOCKING
DISCOVERY
PERMEABILITY
drug design
artificial intelligence
deep learning
QSAR
ADME/T
Design and prediction of new acetylcholinesterase inhibitor via quantitative structure activity relationship of huprines derivatives
期刊论文
ARCHIVES OF PHARMACAL RESEARCH, 2016, 卷号: 39, 期号: 5, 页码: 591-602
作者:
Zhang, Shuqun
;
Hou, Bo
;
Yang, Huaiyu
;
Zuo, Zhili
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2019/01/08
AChE
AD
HQSAR
CoMFA
CoMSIA
Huprines inhibitors
Combinatorial Pharmacophore-Based 3D-QSAR Analysis and Virtual Screening of FGFR1 Inhibitors
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2015, 卷号: 16, 期号: 6, 页码: 13407-13426
作者:
Zhou, Nannan
;
Xu, Yuan
;
Liu, Xian
;
Wang, Yulan
;
Peng, Jianlong
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2019/01/08
CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors
期刊论文
CURRENT COMPUTER-AIDED DRUG DESIGN, 2013, 卷号: 9, 期号: 3, 页码: 385-395
作者:
Jiang, Yu-Ren
;
Yang, Yan-Yan
;
Chen, Yu-Ling
;
Liang, Zhong-Jie
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/01/08
AChE inhibitors
atom-fit alignment
CoMFA
CoMSIA
database alignment
HQSAR
multi-fit alignment
QSAR
Identification of novel 5-hydroxy-1H-indole-3-carboxylates with anti-HBV activities based on 3D QSAR studies
期刊论文
JOURNAL OF MOLECULAR MODELING, 2011, 卷号: 17, 期号: 8, 页码: 1831-1840
作者:
Chai, Hui-fang
;
Liang, Xin-xia
;
Li, Lin
;
Zhao, Chun-shen
;
Gong, Ping
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2019/01/08
Anti-HBV
Anti-hepatitis B virus activity
CoMFA
CoMSIA
Indole derivatives
QSAR
Synthesis
3D QSAR
Three-Dimensional Quantitative Structure-Activity Relationships of flavonoids and estrogen receptors based on docking
期刊论文
CHINESE SCIENCE BULLETIN, 2010, 卷号: 55, 期号: 15, 页码: 1488-1494
作者:
Wu Yang
;
Wang Yong
;
Zhang AiQian
;
Yu HongXia
;
Wang LianSheng
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/01/08
flavonoids
ligand-receptor docking
Three-Dimensional Quantitative Structure Activity Relationship (3D-QSAR)
comparative molecular field analysis (CoMFA)
molecular similarity index analysis (CoMSIA)
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