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DeltaDeltaG #245

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mmagithub opened this issue Feb 13, 2024 · 3 comments

mmagithub commented Feb 13, 2024

Hi,

I am wondering if there is a Gnina branch supports the DeltaDeltaG method, as was announced in the recent CACHE challenge release.

Thanks,
Marawan

Contributor

dkoes commented Feb 13, 2024

working on it...

Author

mmagithub commented Feb 13, 2024

Cannot wait to test. Is it supposed predict absolute or relative predicted affinities ?

Contributor

dkoes commented Feb 13, 2024

The CNNaffinity score from GNINA already predicts an absolute binding affinity

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