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De novo design of dual-target JAK2, SMO inhibitors based on deep reinforcement learning, molecular docking and molecular dynamics simulations

Lei He, Jin Liu, Huilin Zhao, Lichuan Zhang, Rilei Yu, Congmin Kang

2022Biochemical and Biophysical Research Communications30 citationsDOI

Topics & Concepts

Docking (animal)Molecular dynamicsChemistryTriple-negative breast cancerSmall moleculeCancer researchBreast cancerTargeted therapyHydrogen bondBiochemistryMoleculeBiologyMedicineCancerComputational chemistryInternal medicineOrganic chemistryNursingCytokine Signaling Pathways and InteractionsCancer Mechanisms and Therapyinterferon and immune responses
De novo design of dual-target JAK2, SMO inhibitors based on deep reinforcement learning, molecular docking and molecular dynamics simulations | Litcius