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
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上海药物研究所 [39]
大连化学物理研究所 [11]
天津工业生物技术研... [10]
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Photodegradation of typical pharmaceuticals changes toxicity to algae in estuarine water: A metabolomic insight
期刊论文
OAI收割
SCIENCE OF THE TOTAL ENVIRONMENT, 2024, 卷号: 908, 页码: 8
作者:
Lin, Jiang
;
Chi, Lianbao
;
Yuan, Qing
;
Li, Busu
;
Feng, Mingbao
  |  
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2024/04/07
Pharmaceutical contamination
Estuarine water
Photodegradation pathways
Transformation risks
Metabolomics
Predicting the antigenic evolution of SARS-COV-2 with deep learning
期刊论文
OAI收割
NATURE COMMUNICATIONS, 2023, 卷号: 14, 期号: 1, 页码: 14
作者:
Han, Wenkai
;
Chen, Ningning
;
Xu, Xinzhou
;
Sahil, Adil
;
Zhou, Juexiao
  |  
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/12/04
Predicting the retention time of Synthetic Cannabinoids using a combinatorial QSAR approach
期刊论文
OAI收割
HELIYON, 2023, 卷号: 9, 期号: 6, 页码: 9
作者:
Wu, Lina
;
Xiao, Fu
;
Luo, Xiaomin
;
Yun, Keming
;
Wen, Di
  |  
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2023/10/17
Synthetic cannabinoids
Retention time
Machine learning
QSAR
Discovery of nontriterpenoids from the rot roots of Panax notoginseng with cytotoxicity and their molecular docking study and experimental validation
期刊论文
OAI收割
RSC ADVANCES, 2023, 卷号: 13, 期号: 16, 页码: 11037-11043
作者:
Shang,Jia-Huan
;
Qiao,Yi-Jun
;
Zhu,Hong-Tao
;
Wang,Dong
;
Yang,Chong-Ren
  |  
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/05/09
THERAPY
High-throughput prediction and characterization of antimicrobial peptides from multi-omics datasets of Chinese tubular cone snail (Conus betulinus)
期刊论文
OAI收割
FRONTIERS IN MARINE SCIENCE, 2022, 卷号: 9, 页码: 13
作者:
Li, Ruihan
;
Huang, Yu
;
Peng, Chao
;
Gao, Zijian
;
Liu, Jie
  |  
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2023/12/13
Conus betulinus
antimicrobial peptide
multi-omics
in silico prediction
in vitro assessment
Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement
期刊论文
OAI收割
PHARMACEUTICS, 2022, 卷号: 14, 期号: 10, 页码: 19
作者:
Xiao, Fu
;
Cheng, Yinxiang
;
Wang, Jian-Rong
;
Wang, Dingyan
;
Zhang, Yuanyuan
  |  
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2022/12/13
bexarotene
cocrystal prediction
GCN
bioavailability
Prediction of serious eye damage or eye irritation potential of compounds via consensus labelling models and active learning models based on uncertainty strategies
期刊论文
OAI收割
Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association, 2022, 卷号: 169, 页码: 113420
作者:
Di, Peiwen
;
Zheng, Mingyue
;
Yang, Tianbiao
;
Chen, Geng
;
Ren, Jianan
  |  
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2024/03/15
Active learning
Consensus labelling
Eye irritation
Serious eye damage
Structural alerts
Uncertainty quantification: Can we trust artificial intelligence in drug discovery?
期刊论文
OAI收割
ISCIENCE, 2022, 卷号: 25, 期号: 8, 页码: 16
作者:
Yu, Jie
;
Wang, Dingyan
;
Zheng, Mingyue
  |  
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2022/11/11
Critical features identification for chemical chronic toxicity based on mechanistic forecast models
期刊论文
OAI收割
ENVIRONMENTAL POLLUTION, 2022, 卷号: 307, 页码: 8
作者:
Wang, Xiaoqing
;
Li, Fei
;
Chen, Jingwen
;
Teng, Yuefa
;
Ji, Chenglong
  |  
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2022/07/26
Computational toxicology
Machine learning
Structural alerts
Risk assessment
Prioritization rank
Critical target identification and human health risk ranking of metal ions based on mechanism-driven modeling
期刊论文
OAI收割
CHEMOSPHERE, 2022, 卷号: 301, 页码: 9
作者:
Wang, Xiaoqing
;
Teng, Yuefa
;
Ji, Chenglong
;
Wu, Huifeng
;
Li, Fei
  |  
收藏
  |  
浏览/下载:37/0
  |  
提交时间:2022/07/26
Metal ions
p53
QSAR
Genetic toxicity
Human health risk