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科研机构
上海药物研究所 [27]
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期刊论文 [26]
学位论文 [1]
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2021 [5]
2020 [4]
2019 [1]
2017 [2]
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2015 [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:60/0
  |  
提交时间:2021/11/04
Uncertainty quantification
Quantitative structure-activity relationship
Bayesian neural network
Applicability domain
Bayesian inference
Error prediction
Artificial intelligence
Molecular simulation studies of the interactions between the human/ pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein
期刊论文
BIOCHIMIE, 2021, 卷号: 187, 页码: 1-13
作者:
Ma, Shaojie
;
Li, Hui
;
Yang, Jun
;
Yu, Kunqian
收藏
  |  
浏览/下载:68/0
  |  
提交时间:2021/08/17
SARS-CoV-2
ACE2
Molecular simulation
Binding energy
Animal hosts
Exploration of the SAR Connection between Morphinan- and Arylacetamide-Based kappa Opioid Receptor (kappa OR) Agonists Using the Strategy of Bridging
期刊论文
ACS CHEMICAL NEUROSCIENCE, 2021, 卷号: 12, 期号: 6, 页码: 1018-1030
作者:
Liu, Xiao
;
Jiang, Shuang
;
Kong, Linghui
;
Ye, Rongrong
;
Xiao, Li
收藏
  |  
浏览/下载:113/0
  |  
提交时间:2021/05/24
Morphinans
arylacetamidyl substituent
kappa opioid receptor modulators
structure-activity relationships
Structural mechanism of cooperative activation of the human calcium-sensing receptor by Ca2+ ions and L-tryptophan
期刊论文
CELL RESEARCH, 2021, 页码: 12
作者:
Ling, Shenglong
;
Shi, Pan
;
Liu, Sanling
;
Meng, Xianyu
;
Zhou, Yingxin
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2021/05/24
Pharmacokinetic Drug-drug Interaction of Antibiotics Used in Sepsis Care in China
期刊论文
CURRENT DRUG METABOLISM, 2021, 卷号: 22, 期号: 1, 页码: 5-23
作者:
Yu, Xuan
;
Chu, Zixuan
;
Li, Jian
;
He, Rongrong
;
Wang, Yaya
收藏
  |  
浏览/下载:68/0
  |  
提交时间:2021/05/24
Pharmacokinetics
drug-drug interaction
antibiotic
sepsis
transporter
enzyme
Proanthocyanidin Block Arrays (PACBAR) for Comprehensive Capture and Delineation of Proanthocyanidin Structures
期刊论文
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 2020, 卷号: 68, 期号: 47, 页码: 13541-13549
作者:
Jing, Shuxi
;
Zeller, Wayne E.
;
Ferreira, Daneel
;
Zhou, Bin
;
Nam, Joo-Won
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2021/05/24
proanthocyanidins
polyphenols
nomenclature
structure-activity relationships
Medulloblastoma: Molecular understanding, treatment evolution, and new developments
期刊论文
PHARMACOLOGY & THERAPEUTICS, 2020, 卷号: 210, 页码: 13
作者:
Liu, Xiaohua
;
Ding, Chunyong
;
Tan, Wenfu
;
Zhang, Ao
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2020/07/01
Medulloblastoma
Pediatric brain tumor
Oncogenic driver gene
Hedgehog pathway inhibitor
Smoothened receptor antagonist
Fructo-oligosaccharides from Morinda officinalis remodeled gut microbiota and alleviated depression features in a stress rat model
期刊论文
PHYTOMEDICINE, 2020, 卷号: 67, 页码: 12
作者:
Chi, Liandi
;
Khan, Imran
;
Lin, Zibei
;
Zhang, Jiwen
;
Lee, M. Y. Simon
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2020/07/01
Inulin-type fructo-oligosaccharides (FOSs)
Chronic unpredictable mild stress (CUMS)
Behavioral tests
Gut microbiota
Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series Methods
期刊论文
CURRENT PHARMACEUTICAL DESIGN, 2020, 卷号: 26, 期号: 33, 页码: 4195-4205
作者:
Ding, Xiaoyu
;
Cui, Chen
;
Wang, Dingyan
;
Zhao, Jihui
;
Zheng, Mingyue
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2020/12/21
Matched molecular pair
matched molecular series
bioactivity prediction
SAR transfer
application domain
lead optimization
Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods
期刊论文
FRONTIERS IN PHARMACOLOGY, 2019, 卷号: 10, 页码: 11
作者:
Wang, Dingyan
;
Cui, Chen
;
Ding, Xiaoyu
;
Xiong, Zhaoping
;
Zheng, Mingyue
收藏
  |  
浏览/下载:55/0
  |  
提交时间:2020/07/01
virtual screening
target-specific scoring function
deep learning
drug discovery
DUD-E
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