Article ID: 602 - Last Modified: May 16, 2011
I find that it takes a long time to dock 50 compounds in Glide XP. What can I do to complete this in a short span of time?
Glide XP is considerably slower than SP or HTVS modes, due to the more comprehensive sampling. The rough time estimate per compound for Glide XP is 6 minutes. There are many factors that affect docking speed. If you have run LigPrep and expanded the states, you could have many more than 50 structures as input to docking. If you choose to specify flexible -OH groups during Grid Generation, the time taken wil also be longer.
Glide jobs distribute very well to multiple processors, so you can speed up the overall wall time for docking by running on multiple cores or processors. Note that each Glide subjob requires a license, so the number of processors you can use (i.e., the number of simultaneous subjobs) will be limited by the number Glide licenses you have.
Keywords: Glide XP, docking time, speed, multiple processors
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