Drug target pairs¶
There are 5 drug-target pairs as follows.
| No. | small molecule | target |
|---|---|---|
| 1 | 148124 | C1KC03 |
| 2 | 84093 | P03901 |
| 3 | 5757 | Q8N0U8 |
| 4 | 5743 | O00238 |
| 5 | 84093 | A0A0H2UXE9 |
Protein targets¶
Fasta
Protein sequences in the Fasta format are required. The file extension must be .fasta for recognition of the software.
Small molecules¶
Drutai reads the smile strings of small molecules as follows. This needs to be separated by tab.
| No. | small molecule | smile |
|---|---|---|
| 1 | 5743 | C...(C(=O)CO)O)C)O)F)C |
| 2 | 84093 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)...[Pt+2] |
| 3 | 148124 | CC1=C2[...(=O)C)O)C)O |
| 4 | 5757 | C[C@]12CC...C(=C4)O |