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OFF-TARGET PIPELINE is a platform intended to carry out a recently introduced chemical systems biology approach for secondary target identification, but may also be useful to other applications in bioinformatics and drug discovery.
Features
- binding site comparison
- protein-ligand docking
- ligand-receptor electrostatic energy calculation
- binding cavity electrostatic profile comparison
- virtual screening
- information retrieval from PDB
- multi-threading
- off-target effect prediction
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