Table 2.
The data sets where the initial structures and affinities were based on.
| Data set name | Proteins in data set | No. compounds |
|---|---|---|
| FEP+ R-group set16 | BACE1, CDK2, JNK1, Mcl1, p38, PTP1B, thrombin, TYK2 | 199 |
| FEP+ charge-change55 | CDK2, DLK, EGFR, EPHX2, IRAK4, ITK, JAK1, JNK1, PTP1B, TYK2 | 53 |
| OPLS stress set27 | BACE1, CHK1, Factor Xa | 114 |
| OPLS drug discovery27 | A, B, C, D, E | 93 |
| Water displacement34 | BRD4(1), CHK1, Hsp90, scytalone dehydratase, TAF1(2), thrombin, urokinase | 76 |
| FEP+ Fragments57 | T4 lysozyme, LigA, Mcl1, MUP-1, JAK-2, hsp90, p38 | 79 |
| FEP+ macrocycles31 | BACE1, CHK1, CK2, MHT1, HSP90 | 34 |
| FEP+ scaffold-hopping32 | BACE1, β-tryptase, CHK1, ERα, Factor Xa, | 17 |
| Merck sets56 | CDK8, cMet, Eg5, HIF-2α, PFKFB3, SHP-2, SYK, TNKS2 | 264 |
| GPCRs74,75 | A2A, OX2, P2Y1 | 98 |
| Bayer macrocycles54 | Ftase, BRD4 | 8 |
| Janssen BACE136,76 | BACE1 | 74 |
| MCS docking77 | HNE, Renin | 49 |
| Miscellaneous | CDK878, Galectin10,79, BTK80, HIV1 protease81, FAAH82 | 79 |
| Total | 1237 |
The proteins and number of ligands are shown. The citations on the data set names show the study where the initial protein and ligand structures were taken from.