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DiffPROTACs is a deep learning-based generator for proteolysis targeting chimeras
期刊论文
BRIEFINGS IN BIOINFORMATICS, 2024, 卷号: 25, 期号: 5
作者:
Li, Fenglei
;
Hu, Qiaoyu
;
Zhou, Yongqi
;
Yang, Hao
;
Bai, Fang
Adobe PDF(1631Kb)
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浏览/下载:514/77
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提交时间:2024/08/26
PROTACs
linker generation
de-novo drug design
deep learning
PROTAC database
Chemical conjugation mitigates immunotoxicity of chemotherapy via reducing receptor-mediated drug leakage from lipid nanoparticles
期刊论文
SCIENCE ADVANCES, 2024, 卷号: 10, 期号: 23
作者:
Adobe PDF(7471Kb)
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浏览/下载:290/7
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提交时间:2024/06/21
Diseases
Drug delivery
Lipoproteins
Liposomes
Mammals
Medical nanotechnology
Tumors
Cancer therapy
Drug leakage
High density lipoprotein
Immunotoxicity
Lipid nanoparticles
Low toxicity
Lymph node
Maytansine
Nanocarriers
Optimal design
Design, synthesis, and biological evaluation of 1,2,4-triazole derivatives as potent antitubercular agents
期刊论文
CHINESE CHEMICAL LETTERS, 2024, 卷号: 35, 期号: 3
作者:
Wen, Yu
;
Lun, Shichun
;
Jiao, Yuxue
;
Zhang, Wei
;
Hu, Tianyu
Adobe PDF(3352Kb)
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浏览/下载:267/3
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提交时间:2024/03/04
Tuberculosis
MDR and XDR-TB
MmpL3 inhibitor
4-Triazole
Structure -based drug design
Reducing overconfident errors in molecular property classification using Posterior Network
期刊论文
PATTERNS, 2024, 卷号: 5, 期号: 6
作者:
Fan, Zhehuan
;
Yu, Jie
;
Zhang, Xiang
;
Chen, Yijie
;
Sun, Shihui
Adobe PDF(2007Kb)
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浏览/下载:144/0
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提交时间:2024/06/07
Computational chemistry
Deep learning
Drug products
Artificial intelligence-aided drug design
Classification models
Drug Design
Drug development
Molecular properties
Property classification
QSAR
Trustworthy AI
Uncertainty estimation
Uncertainty quantifications
Multivariate Metal–Organic Frameworks for Programming Functions
期刊论文
ADVANCED FUNCTIONAL MATERIALS, 2024, 卷号: 34, 期号: 43
作者:
Jiang, Wentao
;
Liang, Cong-Cong
;
Zhang, Yue-Biao
Adobe PDF(11118Kb)
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浏览/下载:289/3
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提交时间:2024/02/23
Catalysis
Drug delivery
Functional programming
Physicochemical properties
Water conservation
Design features
Functional applications
Gas storage
Metalorganic frameworks (MOFs)
Mixed-metals
Multivariate design
Physicochemical property
Postsynthetic modification
State-of-art design
Water harvesting
Computer-Aided Prediction of the Interactions of Viral Proteases with Antiviral Drugs: Antiviral Potential of Broad-Spectrum Drugs
期刊论文
MOLECULES, 2023, 卷号: 29, 期号: 1
作者:
Ren, Pengxuan
Adobe PDF(11756Kb)
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浏览/下载:517/6
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提交时间:2024/01/05
viral protease
3CL(pro)
PAPs
inhibitor design strategies
drug repurposing
DeepSA: a deep-learning driven predictor of compound synthesis accessibility
期刊论文
JOURNAL OF CHEMINFORMATICS, 2023
作者:
Shihang Wang
;
Lin Wang
;
Fenglei Li
;
Fang Bai
Adobe PDF(4058Kb)
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浏览/下载:364/6
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提交时间:2023/12/21
Synthetic accessibility
Drug design
Deep learning
Chemical language model
Rational Design of a Triple Tumor Microenvironment-Responsive Nanoplatform for Enhanced Tumor Theranostics
期刊论文
CHEMISTRY - A EUROPEAN JOURNAL, 2023
作者:
Zhang, Shouqiang
;
Han, Xin
;
Chen, Xinran
;
Liu, Yuxin
;
Zhou, Jing
Adobe PDF(2523Kb)
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浏览/下载:266/0
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提交时间:2022/12/30
Absorbance
Controlled drug delivery
Diagnosis
Drug products
Fluorescence
Peptides
Rare earths
Targeted drug delivery
Tumors
Antitumour agents
Cancer * antitumor agent * TME-responsive * nanoplatform * synergistic therapy
Epigallocatechin gallate
Layered-double hydroxides
Ni 2
Peptide-chain
Rational design
Tumor microenvironments
Tumour cells
Exploring and Learning the Universe of Protein Allostery Using Artificial Intelligence Augmented Biophysical and Computational Approaches
期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 卷号: 63, 期号: 5, 页码: 1413-1428
作者:
Agajanian, Steve
;
Alshahrani, Mohammed
;
Bai, Fang
;
Tao, Peng
;
Verkhivker, Gennady M.
Adobe PDF(7617Kb)
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浏览/下载:458/1
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提交时间:2023/03/28
biology drug allosteric mechanisms
artificial intelligence
protein allostery
first principles
high-throughput deep mutational scanning
allosteric drug design
machine learning
structural prediction methods
SARS-CoV-2
Development of Yin-Yang ligand for cannabinoid receptors
期刊论文
BIOORGANIC CHEMISTRY, 2023, 卷号: 133, 页码: 106377
作者:
Qiu, Yanli
;
Zhao, Yitian
;
Hu, Tao
;
Yang, Meifang
;
Li, Fei
Adobe PDF(2979Kb)
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浏览/下载:449/7
|
提交时间:2023/03/01
Cannabinoid receptors
Docking and simulation
Drug design
Subtype selectivity
Yin-Yang ligand.
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