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 Post subject: Reproducibility
PostPosted: Tue Apr 04, 2017 3:42 pm 

Joined: Mon Apr 03, 2017 3:35 pm
Posts: 1
In our investigation group, We are trying to reproduce the data but it throws different data between calculations, with the same parameters. Are we doing somethng wrong?

Thanks in advance


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 Post subject: Re: Reproducibility
PostPosted: Wed Apr 05, 2017 6:03 pm 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 197
You do nothing wrong, molecular docking has a random factor. If you increase the number of runs and evaluations, you have higher chance to find the most robust solution.


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 Post subject: Re: Reproducibility
PostPosted: Sat Sep 02, 2017 9:29 am 

Joined: Thu Jul 20, 2017 4:56 am
Posts: 6
Hi, is it possible to fix the ligand parameters such that the results are reproducible?


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 Post subject: Re: Reproducibility
PostPosted: Wed Sep 06, 2017 7:12 pm 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 197
Results are reproducable with increasing number of runs and evaluations.


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