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1 t 4 6 ( PDB ID ) imatinib ( drug name ) 1 . Download drug target structure and PDB using the Uniprot IDs
tPDB ID imatinib drug name
Download drug target structure and PDB using the Uniprot IDs and PDB ID s
Search for analoguesTop molecules for drugbioactive molecules having within structural similarity using pubchem or Zinc database D sdf format
Dock the D analogue structures of the Drug target also the bounded drug using either AutoDockAutoDock vina
Tabulate the binding energy, No of hydrogen bonds, hydrophobic contacts, number of nonbonded contacts for top molecules using LIGPLOT
a Make figures with target binding site surface and docked ligand in ball and stick model using PyMOL.
b Superimpose the top bounded molecule and drug bound molecule and find out the difference between the RMSD of both docked structures.
i need results in downloadable form for all of the following
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