Datasets:
BioinfoMachineLearning
/
posebusters_benchmark

Dataset card Data Studio Files Community
id
stringlengths
8
8
input_receptor
stringlengths
130
130
input_ligand
stringlengths
17
18.3k
input_template
stringlengths
130
130
7WL4_JFU
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb
CCN1C(=O)c2cc(N3CCN(C)CC3)nc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb
8SLG_G5A
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb
NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Zn+2]|[Zn+2]
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb
7L7C_XQ1
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb
COc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1|[Cu+2]
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb
7NLV_UJE
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb
7VYJ_CA0
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb
NC(=O)OP(=O)(O)O|NC(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Fe+3]|[Fe+3]
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb
7PUV_84Z
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb
COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb
7RSV_7IQ
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb
C[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb
7QGP_DJ8
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb
Cc1cc(Cl)ccc1CNC(=O)Nc1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1|OCCO|[Cl-]
data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb