Table 13 The number of color atoms for selected drugs calculated by ROCS.
From: Harnessing machine learning to find synergistic combinations for FDA-approved cancer drugs
Drug name | No of acceptors | No of donors | No of rings | No of hydrophobe | No of anion | No of cation |
|---|---|---|---|---|---|---|
ZOLINZA | 2 | 2 | 1 | 2 | – | – |
MK-5108 | 5 | 1 | 4 | – | – | – |
GEMCITABINE | 6 | 4 | 2 | – | – | |
AZD1775 | 6 | 4 | 2 | – | – | – |
L778123 | 3 | 1 | 4 | – | – | 2 |
MK-8776 | 3 | 3 | 4 | 1 | – | 1 |
MK-8776 | 2 | 3 | 6 | – | – | 1 |
GELDANAMYCIN | 8 | 3 | 2 | – | – | |
BORTEZOMIB | 4 | 2 | 2 | 1 | – | – |
DINACICLIB | 2 | 3 | 4 | 1 | 1 | – |
VINBLASTINE | 6 | 5 | 8 | 2 | – | 1 |
VINORELBINE | 5 | 4 | 9 | 2 | – | 1 |
BEZ-235 | 4 | – | 6 | 1 | – | 1 |
