Machine learning-guided identification and simulation-based validation of potent JAK3 inhibitors for cancer therapy

Open Access

Peer-reviewed

Research Article

About the Authors

Hailang Wei

Roles Data curation, Methodology, Writing – original draft

Affiliation Taihe Hospital, Affiliated Hospital of Hubei University of Medicine, Shiyan, China

Qingyun Wang

Roles Conceptualization, Supervision, Validation, Writing – review & editing

Affiliation Taihe Hospital, Affiliated Hospital of Hubei University of Medicine, Shiyan, China

The authors have declared that no competing interests exist.

Machine learning
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Molecular dynamics
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Free energy
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Biochemical simulations
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Toxicity
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Density functional theory
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Drug interactions
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Hydrogen bonding
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