Reference trajectory | Model | Average | Crystallographic | Ensemble | ||||||
---|---|---|---|---|---|---|---|---|---|---|
Precision | Recall | Size | Precision | Recall | Size | Precision | Recall | Size | ||
Epinephrine | Hyd–MAD | 0.61 | 0.90 | 28/36 | 0.62 | 0.95 | 29/36 | 0.53 | 0.95 | 34/36 |
Hyd–QMS2 | 0.61 | 0.89 | 28/36 | 0.58 | 0.95 | 31/36 | 0.55 | 0.95 | 33/36 | |
Newhyd–MAD | 0.58 | 0.94 | 31/36 | 0.53 | 1.00 | 36/36 | 0.53 | 1.00 | 36/36 | |
Newhyd–QMS2 | 0.60 | 0.94 | 30/36 | 0.54 | 1.00 | 35/36 | 0.53 | 1.00 | 36/36 | |
HBI | Polar–NN | 0.87 | 0.82 | 18/36 | 0.94 | 0.79 | 16/36 | 0.73 | 1.00 | 26/36 |
Polar–MAD | 0.81 | 0.86 | 20/36 | 1.00 | 0.74 | 14/36 | 0.68 | 1.00 | 28/36 | |
Polar–QMS2 | 0.89 | 0.75 | 16/36 | 1.00 | 0.74 | 14/36 | 0.76 | 1.00 | 25/36 | |
Newhyd–MAD | 0.87 | 0.69 | 15/36 | 1.00 | 0.68 | 13/36 | 0.72 | 0.95 | 25/36 | |
BI167107-A | Polar–NN | 1.00 | 0.57 | 11/36 | 1.00 | 0.89 | 17/36 | 1.00 | 0.84 | 16/36 |
Polar–MAD | 1.00 | 0.40 | 8/36 | 1.00 | 0.26 | 5/36 | 1.00 | 0.74 | 14/36 | |
Newhyd–QMS2 | 0.97 | 0.52 | 10/36 | – | 0.00 | 0/36 | 0.94 | 0.89 | 18/36 | |
Newhyd–MAD | 0.98 | 0.66 | 13/36 | – | 0.00 | 0/36 | 0.94 | 0.89 | 18/36 | |
BI167107-I | Polar–NN | 0.78 | 0.95 | 23/36 | 0.79 | 1.00 | 24/36 | |||
Polar–QMS2 | 0.60 | 0.84 | 27/36 | 0.59 | 0.89 | 29/36 | ||||
Polar–MAD | 0.63 | 0.79 | 24/36 | 0.57 | 0.84 | 28/36 | ||||
Newhyd–MAD | 0.66 | 0.66 | 19/36 | 0.67 | 0.84 | 24/36 |