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AutoDock flexible ligands

Goodsell DS, Morris GM, Olson AJ (1996) Automated docking of flexible ligands applications of AutoDock. J Mol Recognit 9(1) 1-5... [Pg.10]

Distributed Automated Docking of Flexible Ligands to Proteins Parallel Applications of AutoDock 2.4. [Pg.51]

AutoDock Automated docking of flexible ligands to macrimolecules http //www.scripps.edu/mb/olson/doc/autodock... [Pg.244]

G. M. Morris, D. S. Goodsell, R. Huey, A. J. Olsen, Distributed automated docking of flexible ligands to proteins parallel applications of AutoDock 2.4. [Pg.40]

All test set ligands were docked and scored as described in the methods section. For three compounds Auto Dock was not able to find any low energy conformation. A visual inspection of the binding site revealed that these compounds can only bind in a low energy conformation if several amino acids change their side-chain orientation. In the present version of AutoDock receptor flexibility cannot be considered. The remaining compounds were successfully docked by the Auto-... [Pg.155]

As in the previous example, the known crystal structures of Ach E-inhibitor complexes were taken as positive control to test the usability of AutoDock. The same standard docking parameters were taken as for the analysis of the ER ligands [12]. Due to the flexibility and the few polar functional groups of the inhi-... [Pg.159]

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See also in sourсe #XX -- [ Pg.263 ]

See also in sourсe #XX -- [ Pg.263 ]



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