Graph Neural Network–Driven Virtual Screening of FDA-Approved Drugs Targeting Pks13 in Mycobacterium tuberculosis

This dataset accompanies the research article entitled "Graph Neural Network-Driven Virtual Screening of FDA-Approved Drugs Targeting Pks13 in Mycobacterium tuberculosis". It contains the computational data generated during the virtual screening, molecular docking, molecular dynamics (MD) simulations, and binding free energy analyses performed to identify potential FDA-approved inhibitors of the Pks13 enzyme. The ligand docked poses with protein complex. MD Simulation trajectory files.