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Rocco Meli
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add more infos
Browse files- md/scoring.md +4 -0
md/scoring.md
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@@ -5,3 +5,7 @@ Score you protein-ligand complex with [gnina-torch]().
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You can choose between different pre-trained [Gnina]() models. See
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[McNutte et al. (2021)](https://doi.org/10.1186/s13321-021-00522-2) for details about
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the pre-trained models.
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You can choose between different pre-trained [Gnina]() models. See
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[McNutte et al. (2021)](https://doi.org/10.1186/s13321-021-00522-2) for details about
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the pre-trained models.
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* `CNNscore`: probability of the pose being a "good" pose according to the scoring function
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* `CNNaffinity`: predicted binding affinity ($pK$)
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* `CNNvariance`: variance of the binding affinity prediction
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