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 Post subject: Number of results obtained
PostPosted: Tue Dec 09, 2008 3:52 pm 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 1
Hi,

When the docking is run for more than one run (eg. 2-10 runs) in the final window, I thought it would give me results of every run in the ranked order in the results table. I ran 10 per docking and it only gives me one result as Rank 1. Could anybody explain why?

Thank you


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 Post subject: Re: Number of results obtained
PostPosted: Tue Dec 09, 2008 6:40 pm 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 204
Hello,

the results of the docking runs are clustered based on the RMSD of the final ligand geometry of different runs (the rmstol option of the docking calculations, if you change the rmstol option to 0, than you will get 10 result from 10 runs). If two runs result in a similar geometry, depending on the rmstol option, they will be considered to be the same results. So the final number of rows can be equal or less than the number of docking runs. The last column of the results table, the frequency shows that how many percent of the runs are resulted in that geometry.

Zsolt

poulamibarman wrote:
Hi,

When the docking is run for more than one run (eg. 2-10 runs) in the final window, I thought it would give me results of every run in the ranked order in the results table. I ran 10 per docking and it only gives me one result as Rank 1. Could anybody explain why?

Thank you


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