Table 2 Benchmarks selected from GuacaMol [43]
From: Individual and collective human intelligence in drug design: evaluating the search strategy
Benchmark name | Benchmark type | Scoring function | Scoring |
|---|---|---|---|
Celecoxib rediscovery | Rediscovery | sim(Celecoxib, ECFC4) | Top-1 |
Troglitazone rediscovery | Rediscovery | sim(Troglitazone, ECFC4) | Top-1 |
Thiothixene rediscovery | Rediscovery | sim(Thiothixene, ECFC4) | Top-1 |
Aripiprazole similarity | Similarity | Thresholded(0.75) sim(Aripiprazole, ECFC4) | Top-1, top-10, top-100 |
Albuterol similarity | Similarity | Thresholded(0.75) sim(Albuterol, ECFC4) | Top-1, top-10, top-100 |