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In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling

Molecules(2023)10.3390/molecules28248034Source: DataRank Database

In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling is a research paper published in Molecules (2023). On theSindex it has a DataRank of 0. It has been cited 6 times.

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Open Access6 citations

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datarank_citation_only_1hop_v6· scope data_onlyMethodology

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Enrichment:Funding (5 grants)OA: goldTopics (33)IDs (PubMed, PMC)Annotations (2)SDGs (1)

FAIR Checklist

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Findable (1/2)

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Accessible (1/2)

Open Access

Interoperable (0/2)

Reusable (0/3)

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Authors (8)

Fengyang Han ORCID,Beihong Ji ORCID,Xibing He ORCID,Luxuan Wang ORCID,Taoyu Niu ORCID

Live enrichment

PubMed:38138524 PMC:PMC10745665

National Institutes of Health

Grant: R01GM147673

National Institutes of Health

Grant: R01GM149705

National Institutes of Health

Grant: 1955260

CDS&E: D3SC: Developing A Molecular Mechanics Modeling Platform (MMMP) for Studying Molecular Interactions

National Institutes of Health

Grant: 3R01GM147673-01S1

New Generation of General AMBER Force Field for Biomedical Research

National Institutes of Health

Grant: 5R01GM149705-03

AI-Powered Biased Ligand Design

goldLicense: cc-by

publisherhttps://www.mdpi.com/1420-3049/28/24/8034/pdf?version=1702203921

publisherhttps://www.mdpi.com/1420-3049/28/24/8034/pdf

repositoryhttps://pmc.ncbi.nlm.nih.gov/articles/PMC10745665/pdf/molecules-28-08034.pdf

repositoryhttps://doaj.org/article/f9b8f5faa34b4b96b8147e429bd0ebf5

Europe_PMChttps://europepmc.org/articles/PMC10745665

Fields of Study

0301 basic medicine03 medical and health sciences0303 health sciences

MeSH Terms

HumansFlavonoidsProtease InhibitorsChymasesMolecular Dynamics SimulationMolecular Docking SimulationMachine LearningCOVID-19SARS-CoV-2Post-Acute COVID-19 Syndrome

Keywords

Molecular modelingMolecular dynamics simulationFlavonoidsStructure-based Virtual Screening (Sbvs)Sars-cov-2Long-covidMachine Learning-based Scoring Function (Ml-based Sf)Main Protease (M-pro)3-Chyomotrypsin-like Protease (3Cl-pro)Ligand–residue Interaction ProfilesOrganic chemistryArticleMachine LearningQD241-441ChymasesPost-Acute COVID-19 SyndromeHumansProtease InhibitorsCOVID-19Molecular Docking Simulation

Sustainable Development Goals

SDG 3: 3. Good health

In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling

FAIR Checklist

Authors (8)

Funding (5 grants)

Open Access

Topics

Annotations (Europe PMC)