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.


Soon available in Frags2drugs: docking of a seed, additional filters and tags, synthetic accessibility score, similarity search to public databases

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

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