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Optional automatic protonation feature of Nitrogen in DW using EL [message #1824]

Mon, 30 January 2023 13:59

Jo W
Messages: 34
Registered: July 2021

Member

When creating docking scores in DW, you can select whether to protonate the ligand or not.
At the moment I am using this feature with nitrogen heterocyclic ligands.

However, when you use this feature with an EL based on docking scores, the program seems to automatically protonate the nitrogen in nitrogen-containing resulting ligands.

Is there any way to underdo this feature or at least have it as an option?
Many thanks in advance
Jon

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Re: Optional automatic protonation feature of Nitrogen in DW using EL [message #1828 is a reply to message #1824]

Wed, 01 February 2023 01:04

thomas
Messages: 711
Registered: June 2014

Senior Member

An option to skip (de-)protonation for docking fitness in evolutionary libraries will be in the next dev version...

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Re: Optional automatic protonation feature of Nitrogen in DW using EL [message #1829 is a reply to message #1828]

Wed, 01 February 2023 16:23

Jo W
Messages: 34
Registered: July 2021

Member

Thanks. Do you know approximately when the next development version will be?

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Re: Optional automatic protonation feature of Nitrogen in DW using EL [message #1830 is a reply to message #1829]

Thu, 02 February 2023 12:03

thomas
Messages: 711
Registered: June 2014

Senior Member

I assume it is a matter of days, but I need to finish a few changes regarding conformation generation

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Re: Optional automatic protonation feature of Nitrogen in DW using EL [message #1841 is a reply to message #1830]

Tue, 07 February 2023 16:09

thomas
Messages: 711
Registered: June 2014

Senior Member

I just deployed an update with this thing solved, but realized that the conformation generation has a fundamental dewsign flaw, which I need to tackle. Thus, another update will follow later...

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