Table 1 List of evaluated libraries
From: A reliable computational workflow for the selection of optimal screening libraries
Vendor | Library | Size | Avg. MW | Avg. AlogP | Avg. H-bond acceptors | Avg. H-bond donors | Avg. rotatable bonds |
|---|---|---|---|---|---|---|---|
ASINEX | Elite libraries | 70,114 | 385.01 | 2.19 | 4.22 | 1.09 | 4.54 |
ASINEX | Platinum collection | 113,962 | 425.81 | 3.50 | 4.72 | 1.32 | 6.74 |
Chembridge | DIVERSetâ„¢-CL | 50,000 | 347.71 | 1.81 | 3.60 | 1.21 | 4.96 |
Chembridge | DIVERSetâ„¢-EXP | 50,000 | 321.82 | 2.64 | 3.35 | 1.02 | 4.10 |
Enamine | Drug-like set | 20,160 | 345.07 | 2.62 | 3.94 | 0.93 | 4.68 |
Enamine | Pharmacological diversity set | 10,240 | 360.80 | 3.02 | 3.92 | 1.02 | 5.22 |
Maybridge | Screening collection | 54,318 | 332.64 | 3.30 | 3.73 | 0.96 | 4.38 |
Prestwick | Prestwick Chemical Library® | 1280 | 344.16 | 1.43 | 4.36 | 1.83 | 5.07 |
Sigma | MSII full library | 10,000 | 312.98 | 2.51 | 3.54 | 1.16 | 3.90 |