Soon available in Frags2drugs: docking of a seed, additional filters and tags, synthetic accessibility score, similarity search to public databases
Frags2drugs (F2D) is a novel in silico Fragment Based Drug Design (FBDD) tool to identify new protein kinase inhibitors.
New molecules are grown from a seed using 3D structural knowledge.
Results
| Date | Protein | PDB chain ID | Seed ID | Growing atoms | Number of molecules |
|---|---|---|---|---|---|
| 2021-07-05 | BRAF | 2FB8_A | 2FB8_A_L1F020 | [1, 4, 5, 9] | 12 |
| 2021-07-07 | ABL1 | 2HYY_A | 2HYY_A_L1F006 | [0, 1, 2, 3, 5] | 262 |
| 2021-07-22 | ABL1 | 2G2I_A | 2G2I_A_L1F003 | [0] | 3 |
| 2021-07-28 | ABL1 | 2F4J_A | 2F4J_A_L1F015 | [0, 1, 4] | 657 |
| 2021-11-02 | ABL1 | 4YC8_A | 4YC8_A_L1F017 | [0, 2, 3, 6] | 4894 |
| 2021-11-02 | ABL1 | 4YC8_B | 4YC8_B_L1F019 | [0, 2, 3, 6] | 3149 |
| 2021-11-03 | ABL1 | 4XEY_A | 4XEY_A_L1F027 | [0, 1, 2] | 1587 |
| 2021-11-04 | ABL1 | 2E2B_A | 2E2B_A_L1F015 | [1, 3, 5, 8, 10, 11] | 57 |
| 2022-01-03 | PIM1 | 5DIA_A | 5DIA_A_L1F003 | [1, 2, 6, 9, 10, 12, 14] | 172 |
| 2022-02-03 | PIM1 | 4MED_A | 4MED_A_L1F008 | [1, 11, 17] | 9 |
| 2022-04-25 | CSK21 | 2PVR_A-altA | 2PVR_A-altA_L1F003 | [0, 1, 4, 6] | 128 |
| 2022-10-07 | ROCK1 | 2ETR_A | 2ETR_A_L1F004 | [0, 1, 2, 4, 5] | 10 |
| 2022-12-05 | EGFR | 1M17_A-altA | 1M17_A-altA_L1F010 | [0, 4] | 215 |
| 2022-12-05 | CDK2 | 5CYI_C-altA | 5CYI_C-altA_L1F004 | [0, 2] | 2549 |
| 2022-12-05 | CDK2 | 5CYI_C-altA | 5CYI_C-altA_L1F004 | [2, 4] | 1427 |
| 2024-11-19 | ABL1 | 1OPL_A | 1OPL_A_L1F018 | [3, 7] | 646 |
| 2025-01-30 | ABL1 | 3UE4_B | 3UE4_B_L1F007 | [0, 1, 2, 4, 5, 6, 7] | 147 |