Display only the first pose of each ligand

Python Prescription - Virtual Screening Tool

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Display only the first pose of each ligand

Postby oivalf_nix » Wed Jun 10, 2015 5:46 pm

Hi Sargis,
I performed a virtual screening with a thousand ligands.
I am able ordenate them by the lowest energy.
However, is there a way to display only the first pose (lowest energy) of each ligand instead the 10 best poses of each one as default?

I am using Pyrx 0.9.1 on a Centos x86_64 machine.

Regards,

Flavio
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Re: Display only the first pose of each ligand

Postby sargis » Thu Jun 11, 2015 1:02 am

Hi Flavio,

Good question. You can use filter option inside PyRx tables to display only the first pose (mode=0 for Vina). I've created this video that shows how to do that:



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Sargis
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Re: Display only the first pose of each ligand

Postby oivalf_nix » Thu Jun 11, 2015 6:45 pm

Hi Sargis.

Many thanks for the very nice explanation.

Best regards,

Flavio
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Re: Display only the first pose of each ligand

Postby bsantoso » Sat Jul 11, 2015 1:27 pm

but I failed to do this, any idea to resolve? I use PyRx for my mac

Thanks
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Re: Display only the first pose of each ligand

Postby sargis » Sat Jul 11, 2015 8:35 pm

bsantoso wrote:but I failed to do this, any idea to resolve? I use PyRx for my mac

Sorry about that. Filter option inside PyRx tables work on Linux only and it crashes on Mac and Windows. I've used CentOS 6 x86_64 running inside virtual box on Windows 7 to make this video.
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Re: Display only the first pose of each ligand

Postby bsantoso » Sat Jul 11, 2015 9:51 pm

Thanks for your info, I hope, I will buy the 64bit Linux version of PyRx soon
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