Table 1.
Selection of example datasets
| Publication | Targets | Ligands | Force Field |
|---|---|---|---|
| D3R Grand Challenges [255] | |||
| GC3 [241] | 6 | 266 | various |
| GC2 [240] | 1 | 102 | various |
| GC2015 [256] | 2 | 215 | various |
| SAMPL Challenges [257] | |||
| SAMPL6 [258] | 3 | 21 | various |
| SAMPL5 [259] | 3 | 22 | various |
| SAMPL4 [260] | 2 | 23 | various |
| Schrödinger Datasets | |||
| FEP+ Dataset [15] | 8 | 199 | OPLS2.1 |
| FEP+ Dataset [81] | 8 | 199 | OPLS3 |
| FEP+ Dataset [261] | 8 | 199 | OPLS3e |
| FEP+ Dataset [17] | 8 | 199 | GAFF 1.8 |
| FEP+ Dataset [18] | 8 | 199 | various |
| FEP+ Dataset [19] | 8 | 199 | GAFF2.1 |
| Fragments [201] | 8 | 96 | OPLS2.1 |
| Scaffold Hopping [104] | 6 | 21 | OPLS3 |
| Scaffold Hopping [19] | 6 | 21 | GAFF2.1 |
| Macrocycles [262] | 7 | 33 | OPLS3 |
| Further Suggested Datasets | |||
| Cucurbit[7]uril (CB7) [228] | 1 | 15 | NA |
| Deep cavity cavitand [228] | 2 | 19 | NA |
| T4 Lysozyme [228] | 2 | 20 | NA |
| Merck set [263] | 5 | 169 | OPSL3 |