Zobrazeno 1 - 10 of 18 pro vyhledávání: '"Jingchen Zhai"'
1
Akademický článek
Geometry Optimization Algorithms in Conjunction with the Machine Learning Potential ANI-2x Facilitate the Structure-Based Virtual Screening and Binding Mode Prediction
Autor: Luxuan Wang, Xibing He, Beihong Ji, Fengyang Han, Taoyu Niu, Lianjin Cai, Jingchen Zhai, Dongxiao Hao, Junmei Wang
Publikováno v: Biomolecules, Vol 14, Iss 6, p 648 (2024)
Structure-based virtual screening utilizes molecular docking to explore and analyze ligand–macromolecule interactions, crucial for identifying and developing potential drug candidates. Although there is availability of several widely used docking p
Externí odkaz: https://doaj.org/article/efe279034189414d862d5899c3b8d336
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2
Akademický článek
In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling
Autor: Lianjin Cai, Fengyang Han, Beihong Ji, Xibing He, Luxuan Wang, Taoyu Niu, Jingchen Zhai, Junmei Wang
Publikováno v: Molecules, Vol 28, Iss 24, p 8034 (2023)
The “Long-COVID syndrome” has posed significant challenges due to a lack of validated therapeutic options. We developed a novel multi-step virtual screening strategy to reliably identify inhibitors against 3-chymotrypsin-like protease of SARS-CoV
Externí odkaz: https://doaj.org/article/f9b8f5faa34b4b96b8147e429bd0ebf5
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3
Akademický článek
Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities
Autor: Beihong Ji, Xibing He, Yuzhao Zhang, Jingchen Zhai, Viet Hoang Man, Shuhan Liu, Junmei Wang
Publikováno v: Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-13 (2021)
Abstract In this study, we developed a novel algorithm to improve the screening performance of an arbitrary docking scoring function by recalibrating the docking score of a query compound based on its structure similarity with a set of training compo
Externí odkaz: https://doaj.org/article/e20e4a47daf141cc8515a1c4598b5690
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4
Akademický článek
Gambogic acid induces heme oxygenase-1 through Nrf2 signaling pathway and inhibits NF-κB and MAPK activation to reduce inflammation in LPS-activated RAW264.7 cells
Autor: Jie Ren, Lixia Li, Yue Wang, Jingchen Zhai, Guangtong Chen, Kun Hu
Publikováno v: Biomedicine & Pharmacotherapy, Vol 109, Iss , Pp 555-562 (2019)
Gambogic acid (GA), a natural product with a xanthone structure, was previously demonstrated to exert anti-inflammatory effects. The aim of this study was to evaluate the anti-inflammatory activity of GA on LPS-stimulated mouse macrophage RAW264.7 an
Externí odkaz: https://doaj.org/article/ce12d5007f7845e5963b4617e77bd209
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6
In Silico Prediction of Pharmacokinetic Profile for Human Oral Drug Candidates Which Lack Clinical Pharmacokinetic Experiment Data
Autor: Jingchen Zhai, Beihong Ji, Shuhan Liu, Yuzhao Zhang, Lianjin Cai, Junmei Wang
Publikováno v: European Journal of Drug Metabolism and Pharmacokinetics. 47:403-417
In silico methods which can generate high-quality physiologically based pharmacokinetic (PBPK) models for arbitrary drug candidates are greatly needed to select developable drug candidates that escape drug attrition because of the poor pharmacokineti
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d8090ce584ac68ad701e899ccb67921
https://doi.org/10.1007/s13318-022-00758-9
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7
A multiple-step in silico screening protocol to identify allosteric inhibitors of Spike–hACE2 binding
Autor: Jingchen Zhai, Xibing He, Viet Hoang Man, Yuchen Sun, Beihong Ji, Lianjin Cai, Junmei Wang
Publikováno v: Physical Chemistry Chemical Physics. 24:4305-4316
An allosteric inhibitor, shown as sticks in the bottom-left corner, could interfere with Spike and hACE2 binding.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::50204b0e454b794cb6c4ba634b652a80
https://doi.org/10.1039/d1cp04736a
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9
Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities
Autor: Xibing He, Jingchen Zhai, Beihong Ji, Junmei Wang, Shuhan Liu, Yuzhao Zhang, Viet Hoang Man
Publikováno v: Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-13 (2021)
Journal of Cheminformatics
In this study, we developed a novel algorithm to improve the screening performance of an arbitrary docking scoring function by recalibrating the docking score of a query compound based on its structure similarity with a set of training compounds, whi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::142ad9b63652b6d50772e67dd3840c53
https://doaj.org/article/e20e4a47daf141cc8515a1c4598b5690
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10
A multiple-step
Autor: Jingchen, Zhai, Xibing, He, Viet Hoang, Man, Yuchen, Sun, Beihong, Ji, Lianjin, Cai, Junmei, Wang
Publikováno v: Physical chemistry chemical physics : PCCP. 24(7)
While the COVID-19 pandemic continues to worsen, effective medicines that target the life cycle of SARS-CoV-2 are still under development. As more highly infective and dangerous variants of the coronavirus emerge, the protective power of vaccines wil
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::0bd3508211eee5838f58c27413d9703a
https://pubmed.ncbi.nlm.nih.gov/35107459
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