Results from SERT and NET docking calculations
The IFD setup is mentioned (either Small or Large). It is indicated if the cluster is located within the S1 or S2 site in addition to the cluster name for that setup. The number of poses in each cluster is listed with respect to the total number of poses. The average XP Gscore is listed with the standard deviation indicated in brackets. Also, the average Emodel score is listed with the standard deviation in brackets, and last it is listed in which global cluster the setup cluster belongs to.
| Protein | IFD | Compound | S1 or S2 Site | Cluster | #Pose/#Total Poses | Avg. XP GScore | Avg. Emodel | Global Cluster |
|---|---|---|---|---|---|---|---|---|
| kcal/mol | ||||||||
| hSERT | Small | R-Fluoxetine | S1 | S1-C1 | 20/20 | −11.7 (0.5) | −74.0 (9.5) | SERT-Cluster 1 |
| Outliers | 0/20 | |||||||
| S-Fluoxetine | S1 | S1-C1 | 19/19 | −11.5 (0.7) | −71.0 (8.1) | SERT-Cluster 1 | ||
| Outliers | 0/19 | |||||||
| Large | R-Fluoxetine | S2 | S2-C1 | 4/4 | −11.0 (0.4) | −65.2 (3.2) | SERT-Cluster 2 | |
| Outliers | 0/4 | |||||||
| S-Fluoxetine | S1 | S1-C1 | 1/2 | −12.3 (-) | −81.4 (-) | SERT-Cluster 1 | ||
| S2 | S2-C1 | 1/2 | −11.0 (-) | −61.8 (-) | SERT-Cluster 3 | |||
| Outliers | 0/2 | |||||||
| hNET | Small | R-Fluoxetine | S1 | S1-C1 | 16/17 | −10.6 (1.3) | −69.8 (5.8) | NET-Cluster 1 |
| Outliers | 1/17 | |||||||
| S-Fluoxetine | S1 | S1-C1 | 12/19 | −11.4 (0.6) | −69.1 (5.0) | NET-Cluster 1 | ||
| S1 | S1-C2 | 6/19 | −9.9 (0.3) | −55.3 (5.6) | NET-Cluster 2 | |||
| Outliers | 1/19 | |||||||
| Large | R-Fluoxetine | S1 | S1-C2 | 2/5 | −10.6 (0.5) | −53.0 (5.8) | NET-Cluster 2 | |
| S2 | S2-C1 | 2/5 | −10.9 (0.2) | −66.8 (1.8) | NET-Cluster 3 | |||
| Outliers | 1/5 | |||||||
| S-Fluoxetine | S1 | S1-C1 | 3/8 | −11.7 (0.0) | −74.8 (0.7) | NET-Cluster 1 | ||
| S1 | S1-C2 | 4/8 | −10.0 (0.2) | −57.0 (2.4) | NET-Cluster 2 | |||
| Outliers | 1/8 | |||||||