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Other applications are protein ligand docking and a high-throughput workflow infrastructure for computational chemistry.
The fingerprint generation stage built 3D-fingerprints using molecular docking and a structure-based pharmacophore, then the 3D-QSAR model was trained with the generated fingerprint descriptors.
An association of virtual screening, docking and a good rescoring procedure is a well known technique to discover and design new lead compounds in medicinal chemistry.
Finally, both molecular docking and a fluorescence binding assay of noscapine as a negative control reveals the same binding site on the surface of pocket-A near a rigid loop between β2 and α2 interacting with Arg164.
Starting with a known peptide antagonist, the present work reports the application of a succession of computational ligand design tools comprising a ligand shape based similarity search, molecular docking and a 2D-similarity search to identify small molecular antagonists of the Grb7-SH2 domain from the NCI chemical database.
It takes ten minutes to cross over to the island, whose scrubby shore is lined with weathered wooden docking and a few abandoned motorboats lying in the beach grass.
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It has a 60-foot dock and a sandy beach.
It has two decks, a dock and a boat slip.
"We had a slide, two docks and a boat.
The property is a half acre and includes bulkheading, a dock and a small sand beach.
We have a boat in the back and the dock and a pool.
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