Table 3. Success Rates for Predicting Targets of Interest of Queries with Different Scoring Functions.
| All/macrocyclic/nonmacrocyclic
complex small molecules (CSMs) [%] |
||||
|---|---|---|---|---|
| Rank | TanimotoCombo score | ShapeTanimoto score | RefTverskyCombo score | FitTverskyCombo score |
| Top-5 | 30/20/31 | 9/2/10 | 11/7/12 | 9/4/10 |
| Top-10 | 37/27/39 | 14/7/16 | 12/9/12 | 11/4/12 |
| Top-20 | 41/29/43 | 20/11/22 | 22/13/23 | 14/7/15 |
| Top-40 (∼1%) | 47/33/49 | 24/11/27 | 35/18/38 | 19/7/22 |
| Top-80 | 54/42/56 | 34/20/37 | 46/24/51 | 28/16/30 |
| Top-200 | 62/60/63 | 51/36/54 | 60/58/60 | 46/42/47 |