Table 1 MD simulations used for the training dataset. The simulation length refers to a single replica and not the entire trajectory
Reference trajectory | Number of replicas | Number of frames | Simulation length (ns) | Interval between writing structures (ns) |
|---|---|---|---|---|
Epinephrine | 3 | 2500 | 500 | 0.200 |
HBI | 3 | 2500 | 500 | 0.200 |
BI167107-A | 1 | 1944 | 350 | 0.180 |
BI167107-I | 1 | 7500 | 1350 | 0.180 |