AutoDock4 Dock Rescoring

This protocol scores a SetOfSmallMolecules that has been already docked by any docking program using AutoDock4: scoring function.

The necessary grid is built over the whole protein and the molecules are rescored.

AutoDock4 Dock Rescoring form

The result of this protocol is a SetOfSmallMolecules, containing the rescored small molecules still docked in the same position.

Test

This protocol has an integrated test that can be run using the following command:

scipion3 tests autodock.tests.test_autodock.TestAutoDockScoring