D-MPNN Scoring — BiometalDB

rdmetallics.net (363)Sequential multi-lig (7058)Single-ligand (939)⇄ Compare

Exact (1.0)

2026

Partial (>0)

4945

No match

0.159

Mean score

#1500 1 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#1501 2 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#1529 Ru1 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#2001 Ru-1 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#2091 Ru-1 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#2092 Ru-2 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#2455 4 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#2658 Ru1 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#2659 Ru2 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#2783 2 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#2785 4 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#3169 2 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#3533 1 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#3534 2 Ru(2) — 3 candidates

GT: {"O": 1, "N": 5} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#3535 3 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#3779 4 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"O": 6, "N": 5}

0.38

Candidates → Complex detail MOL 3D Viewer

#4027 Complex-1 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#4028 Complex-2 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#4029 Complex-3 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 12}

0.38

Candidates → Complex detail MOL 3D Viewer

#4600 Complex 4 Ru(2) — 3 candidates

GT: {"N": 4, "P": 2} Pred: {"O": 6, "N": 3, "P": 3}

0.38

Candidates → Complex detail MOL 3D Viewer

#248 Ru3,3,1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 16}

0.38

Candidates → Complex detail MOL 3D Viewer

#260 2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 16}

0.38

Candidates → Complex detail MOL 3D Viewer

#261 3 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 16}

0.38

Candidates → Complex detail MOL 3D Viewer

#262 4 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 16}

0.38

Candidates → Complex detail MOL 3D Viewer

#263 5 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 16}

0.38

Candidates → Complex detail MOL 3D Viewer

#1357 [Ru(MeIm)4(bpy)]2+ Ru(2) — 5 candidates

GT: {"N": 6} Pred: {"N": 16}

0.38

Candidates → Complex detail MOL 3D Viewer

#1358 [Ru(Im)4(bpy)]2+ Ru(2) — 5 candidates

GT: {"N": 6} Pred: {"N": 16}

0.38

Candidates → Complex detail MOL 3D Viewer

#1441 2 Ru(3) — 2 candidates

GT: {"N": 8} Pred: {"N": 3}

0.38

Candidates → Complex detail MOL 3D Viewer

#1443 4 Ru(3) — 2 candidates

GT: {"N": 8} Pred: {"N": 3}

0.38

Candidates → Complex detail MOL 3D Viewer

#1607 2 Ru(2) — 3 candidates

GT: {"S": 4, "N": 2, "O": 2} Pred: {"S": 9, "O": 5}

0.38

Candidates → Complex detail MOL 3D Viewer

#1833 2 Ru(2) — 1 candidates

GT: {"N": 3, "S": 1, "O": 2, "P": 2} Pred: {"N": 1, "O": 1, "S": 1}

0.38

Candidates → Complex detail MOL 3D Viewer

#1942 2 Ru(2) — 1 candidates

GT: {"N": 3, "S": 1, "O": 2, "P": 2} Pred: {"N": 1, "O": 1, "S": 1}

0.38

Candidates → Complex detail MOL 3D Viewer

#1999 2 Ru(2) — 1 candidates

GT: {"N": 4, "S": 1, "O": 2, "P": 1} Pred: {"N": 1, "O": 1, "S": 1}

0.38

Candidates → Complex detail MOL 3D Viewer

#2631 1 Ru(2) — 5 candidates

GT: {"N": 6} Pred: {"N": 16}

0.38

Candidates → Complex detail MOL 3D Viewer

#2968 1 Ru(2) — 4 candidates

GT: {"N": 4, "P": 1, "O": 1} Pred: {"P": 7, "N": 6, "O": 3}

0.38

Candidates → Complex detail MOL 3D Viewer

#3623 1 Ru(3) — 3 candidates

GT: {"O": 1, "N": 2, "P": 2} Pred: {"O": 3, "P": 3}

0.38

Candidates → Complex detail MOL 3D Viewer

#3866 2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 16}

0.38

Candidates → Complex detail MOL 3D Viewer

#4232 3 Ru(3) — 2 candidates

GT: {"N": 6} Pred: {"O": 2, "N": 3}

0.38

Candidates → Complex detail MOL 3D Viewer

#4786 13 Ru(3) — 2 candidates

GT: {"S": 1, "O": 1, "N": 5} Pred: {"S": 2, "O": 1, "N": 1}

0.38

Candidates → Complex detail MOL 3D Viewer

#6246 2-Et-NH2 Re(1) — 2 candidates

GT: {"N": 5, "O": 3} Pred: {"N": 3}

0.38

Candidates → Complex detail MOL 3D Viewer

#6298 1b Re(1) — 1 candidates

GT: {"N": 5, "O": 3} Pred: {"N": 3}

0.38

Candidates → Complex detail MOL 3D Viewer

#6360 2d Re(2) — 2 candidates

GT: {"N": 5, "O": 3} Pred: {"N": 3}

0.38

Candidates → Complex detail MOL 3D Viewer

#6825 4 Rh(3) — 3 candidates

GT: {"N": 6, "S": 2} Pred: {"S": 10, "N": 4}

0.38

Candidates → Complex detail MOL 3D Viewer

#6887 2 Rh(3) — 2 candidates

GT: {"O": 1, "N": 6} Pred: {"O": 2, "N": 2}

0.38

Candidates → Complex detail MOL 3D Viewer

#1546 [RuCl(DMSO)3L2] Ru(2) — 4 candidates

GT: {"S": 2, "N": 1, "O": 2} Pred: {"S": 7, "O": 3}

0.36

Candidates → Complex detail MOL 3D Viewer

#37 1a Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 13}

0.36

Candidates → Complex detail MOL 3D Viewer

#2763 1 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 13}

0.36

Candidates → Complex detail MOL 3D Viewer

#2782 1 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 13}

0.36

Candidates → Complex detail MOL 3D Viewer

#2784 3 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 13}

0.36

Candidates → Complex detail MOL 3D Viewer

#2786 5 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 13}

0.36

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction