I plan to save the best poses from SP docking into an external file and dock them using XP. Is this a good approach or is there an alternative?

The main disadvantage of using the SP results directly as input to XP is that the SP poses likely have some ligand strain (due to being fit into a rigid receptor structure). Generally, it is best to use unstrained poses as input for Glide docking, because poor input geometry can negatively affect Glide's conformation generator. For this reason, VSW always extracts the input structures for each pose from the original ligand file when it passes on ligands to the next stage, rather than using the poses themselves. If you want to take a set of poses from SP into XP, you should consider using VSW (Virtual Screening Workflow).

Keywords: XP input, SP results, VSW, ligand strain, Glide

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