Table 5. Breakdown of the Average Execution Time of Each Step of REstretto per Compound State (CPU core s)a.
| average
execution time (CPU core s) |
||||
|---|---|---|---|---|
| (B) structure decomposition | (C) grid generation | (D) rough conformer scoring | (E) local optimization | |
| target | O(|TC|) | O(∑f∈F|Af|) | O(|TF|) | O(|TC|) |
| AKT1 | 1.23 (11.4%) | 3.26 (30.2%) | 0.22 (2.0%) | 5.36 (49.7%) |
| AMPC | N/A | N/A | N/A | N/A |
| CP3A4 | 1.31 (5.6%) | 15.00 (63.7%) | 0.77 (3.3%) | 5.88 (25.0%) |
| CXCR4 | N/A | N/A | N/A | N/A |
| GCR | 0.93 (5.0%) | 10.72 (57.8%) | 0.48 (2.6%) | 5.99 (32.3%) |
| HIVPR | 1.73 (8.9%) | 10.14 (52.3%) | 0.50 (2.6%) | 6.30 (32.5%) |
| HIVRT | 0.55 (4.1%) | 7.21 (53.7%) | 0.22 (1.6%) | 5.13 (38.2%) |
| KIF11 | 0.99 (5.6%) | 10.01 (56.6%) | 0.39 (2.2%) | 5.82 (32.9%) |
a
This shows the calculation time for 10 000 compounds. The breakdown was not applicable (N/A) for the targets AMPC and CXCR4, as they comprised less than 10 000 compounds. |TC|, F, |Af|, and |TF| represent the total number of compounds, the set of the types of fragments, the number of atoms in a fragment f, and the total number of fragments among all compounds, respectively.