In Silico Identification of Sclerostin Inhibitors

│ PROJECT FOLDER TREE│─────────────────────││── Virtual Screening│ │── conformers <-- Distinct geometries obtained from initial simulation.│ │── Grids <-- Grid files for docking calculations│ └── Docking_Filtering_WorkFlow│ │── HTVS_First_Run <-- High Throughput Virtual Screening│ │── SP_Second_Run <-- Standard Precision│ │── XP_Third_Run <-- Extra Precision│ └── MMGBSA_Last_Run <-- MM/GBSA energy computed for the structures filtered from the │ XP Glide method│── Molecular Dynamics│ │── Simulation_Input_Structures <-- 8 Hit structure file│ │── Analysis│ │ │── MM_GBSA <-- Molecular mechanics energies combined with │ │ │ generalized Born and surface area continuum│ │ │ solvation method│ │ └── Simulation Interactions <-- Each interaction file has │ │ ligand geometry,│ │ Protein-Ligand RMSD,│ │ Protein RMSF,│ │ Protein secondary structure,│ │ Ligand RMSF,│ │ Protein-Ligand Contacts,│ │ Ligand-Protein contacts and│ │ Ligand torsion profile information.│ └── Trajectory_Videos <-- Protein with ligand simulations in water solvent│ environment and ligand interactions with the PNAIGR│ motif and surrounding residues.│└── ADME-T <-- Absorption, Distribution, Metabolism, Excretion (ADME), and toxicity (T) │ Computations of Bioavailability profile of compounds. │── admet_sc <-- ADME-T computation inputs and results └── ligprep <-- Ligand Preparation