Computation time
Running time was measured on servers with Dual-Core AMD Opteron Processor 2222SE (x2) and 18G memory.
Obtaining 20,000 most significantly co-occurring substructure pairs
- Interactions: 11,219 drug-target pairs (between 4,191 drugs and 4,362 targets)
- Find all substructure pairs occurred in at least 5% (561) of the interactions.
| running time | outputs | No. of statistical tests |
| Result | 34:32:05 | Top 20,000 | 41,543,488 |
Fingerprinting & Nearest neighboor search
- Protein: 6,919 druggable proteins (Ensemble ID)
- Compound: 140,937 bioactive compounds (PubChem CID)
- Fingerprint: 10,000 GRASP fingerprint
- Nearest neighbor search: using Tanimoto coefficient (TC)
- Search against: 10,573 drug-target pairs out of 11,219 DrugBank pairs which has at least one on-bit.
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All 975,143,103 combinations are divided into 16 equally-sized blocks.
| running time | proteins | compounds | compound-protein combinations | outputs | lowest TC (<0.9) |
| BLOCK1 | 95:53:58 | 6,919 | 8,809 | 60,949,471 | Top 1,000,000 | 0.825107 |
| BLOCK2 | 93:45:36 | 8,809 | 60,949,471 | Top 1,000,000 | 0.833018 |
| BLOCK3 | 98:30:23 | 8,809 | 60,949,471 | Top 1,000,000 | 0.82387 |
| BLOCK4 | 97:00:37 | 8,809 | 60,949,471 | Top 1,000,000 | 0.833387 |
| BLOCK5 | 96:05:04 | 8,809 | 60,949,471 | Top 1,000,000 | 0.830209 |
| BLOCK6 | 97:44:22 | 8,809 | 60,949,471 | Top 1,000,000 | 0.822313 |
| BLOCK7 | 94:45:55 | 8,809 | 60,949,471 | Top 1,000,000 | 0.82925 |
| BLOCK8 | 97:13:09 | 8,809 | 60,949,471 | Top 1,000,000 | 0.83181 |
| BLOCK9 | 93:39:49 | 8,809 | 60,949,471 | Top 1,000,000 | 0.836449 |
| BLOCK10 | 95:43:23 | 8,809 | 60,949,471 | Top 1,000,000 | 0.83324 |
| BLOCK11 | 98:34:59 | 8,809 | 60,949,471 | Top 1,000,000 | 0.823297 |
| BLOCK12 | 95:46:40 | 8,809 | 60,949,471 | Top 1,000,000 | 0.845145 |
| BLOCK13 | 90:10:47 | 8,809 | 60,949,471 | Top 1,000,000 | 0.856227 |
| BLOCK14 | 78:55:31 | 8,809 | 60,949,471 | Top 1,200,000 | 0.887177 |
| BLOCK15 | 93:40:43 | 8,809 | 60,949,471 | Top 1,000,000 | 0.832875 |
| BLOCK16 | 94:59:59 | 8,802 | 60,901,038 | Top 1,000,000 | 0.838839 |
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