From in silico and machine learning model to validation: discovery of novel amide-functionalized imidazopyridines as PIM-1 kinase inhibitors using an integrated ligand and structure-based hopping approach

Key Points

• The primary goal is to discover new amide-functionalized imidazopyridines as PIM-1 kinase inhibitors.
• Used in silico and machine learning modeling techniques for lead discovery.
• Integrated ligand and structure-based hopping approach to refine candidate selection.
• Identified novel imidazopyridines as effective PIM-1 kinase inhibitors.
• Demonstrated potential for use in cancer drug discovery.