Rocco Meli commited on
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a30b869
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add more infos

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  1. md/scoring.md +4 -0
md/scoring.md CHANGED
@@ -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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+
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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