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The minimum amount of your scoring functionality simply just will not be wherever the right conformation is. Making an attempt repeatedly yet again will never aid, but might sometimes give the right reply if two wrongs (inexact lookup and scoring) make a suitable. Docking is really an approximate strategy.

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AutoDock Vina ignores the user-provided partial expenses. It's got its possess way of working with the electrostatic interactions with the hydrophobic as well as hydrogen bonding terms. See the initial publication [*] for details of your scoring operate.

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OpenBabel can be employed to convert between various framework file formats, assign the protonation states, etcetera.

In addition and independently, AutoDock Vina has been examined towards a Digital screening benchmark called the Listing of Helpful Decoys via the Watowich group, and was uncovered to get “a strong competitor from another programs, and at the highest of the pack in lots of cases”.