Irresistibility of resultat of docking

Virtual Screening software for Computational Drug Discovery

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Irresistibility of resultat of docking

Forum: General Discussion

Creator: TSHAD LUKUZU TONGO

Created: 2023-10-03

Updated: 2023-10-12

TSHAD LUKUZU TONGO - 2023-10-03

hello dear researcher, why are the docking results not reproducible? as many times as we do docking with the same parameters but the binding energy and interactions change each time for What? In this case, what results can we publish?

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- Sarkis Dallakian - 2023-10-04
  
  Hello, this probably means that the results are not converged. You can get the same result using the same seed. For the publication, you'll probably need a higher exhaustiveness.
  
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TSHAD LUKUZU TONGO - 2023-10-04

thanks sir. I read about genetic algorithm and seed value, it told that to have reproductibily I must fixed seed value. Now would like how to fixe "seed value" Using PyRx tool

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- Sarkis Dallakian - 2023-10-04
  
  For AutoDock you can use Docking Parameters.. button on the Run AutoDock page to set the seed. For Vina, look at this post https://sourceforge.net/p/pyrx/discussion/general/thread/b70524ed/#c769
  
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Hassan Kotey - 2023-10-12

Hello, I tried using the free version of PyRx for molecular docking but it's not working. I am currently an undergraduate using it for my project work. I need help pleaseI

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