Table 2: Inter-pocket moves result in higher protocol work.
We tracked the protocol work across move attempts for MolDarting the various HIV integrase ligands and compared the work values between intra-pocket and inter-pocket moves. The first column specifies the PDB code corresponding to the ligand under study. The second column tracks the average protocol work (in units of kBT) and the standard deviation for 1,000 NCMC steps across all ligands studied. The third and fourth columns follow the same format as the second but give the average protocol work for 10,000 and 50,000 NCMC steps respectively. Here we see that the inter-pocket moves consistently result in higher protocol work values than their intra-pocket equivalents.
| 1,000 | 10,000 | 50,000 | |
| intra-pocket | 234 ± 167 | 43 ± 27 | 28 ± 26 |
| inter-pocket | 489 ± 509 | 64 ± 53 | 39 ± 28 |