md/scoring.md

Gnina-Torch

Score you protein-ligand complex with gnina-torch.

You can choose between different pre-trained Gnina models. See McNutte et al. (2021) for details about the pre-trained models.

• CNNscore: probability of the pose being a "good" pose according to the scoring function
• CNNaffinity: predicted binding affinity ($pK$)
• CNNvariance: variance of the binding affinity prediction