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2.4.3 Complex-based pharmacophore modeling 2.4.3.1 TRAPP calculations and extraction of active site conformations from 500 ns MD simulations For each of the 9 molecular dynamics (MD) trajectories of 500 ns, the frames of stable and unstable conformations from the active site were employed to construct complex-based pharmacophore models using the Develop Pharmacophore Model tool in the Schrodinger 2023.1 suite Phase module