Autodock Steps

This opens the. pdb structure of receptor and converts it into. pdbqt inside the same path, name it as receptor.pdbqt, and save Grid— Set Atom types— Directly 

This will open a new window where we need to specify the atoms in ligand for generalizing the study, we can specify the atoms in window in Fig. 4.28 wMoh can be used. 

Open PDBsum [ 15] and type the PDB code (of receptor having ligand in the cavity) in the search bar, e.g., 2ZD1 (Fig. 4.30). 

A new window is displayed. Click on ligand name, a new window with hgand and interacting amino acid with receptor is opened, note down the names. You can save the li lot in. pdf format (Figs. 4.31 and 4.32). 

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In the next step, we focused on a possible correlation between the derived AutoDock scoring values and the YETI protein-ligand interaction energies and the observed biological data. In an attempt to correlate the scoring values and... 

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