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

#2287 3 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"S": 3, "N": 6}

0.60

Candidates → Complex detail MOL 3D Viewer

#2288 4 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"S": 3, "N": 6}

0.60

Candidates → Complex detail MOL 3D Viewer

#2540 4 Ru(2) — 4 candidates

GT: {"N": 5, "P": 1} Pred: {"N": 8, "P": 2}

0.60

Candidates → Complex detail MOL 3D Viewer

#2599 2(H) Ru(2) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#2600 2(Me) Ru(2) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#2601 2(Cl) Ru(2) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#2683 1 Ru(3) — 3 candidates

GT: {"N": 4, "S": 1, "P": 2} Pred: {"N": 3, "S": 3, "P": 3}

0.60

Candidates → Complex detail MOL 3D Viewer

#2736 Ru-3A Ru(2) — 1 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#2988 1 Ru(2) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#3270 4 Ru(2) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#3566 [Ru(DAE)Cl2(H2O)] Ru(3) — 1 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#3792 2 Ru(3) — 1 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#3953 3 Ru(2) — 3 candidates

GT: {"N": 4, "P": 2} Pred: {"N": 8, "P": 2}

0.60

Candidates → Complex detail MOL 3D Viewer

#4039 [Ru(l-Val-H)(dppb)(phen)]PF6 Ru(2) — 3 candidates

GT: {"N": 3, "O": 1, "P": 2} Pred: {"N": 5, "O": 3, "P": 2}

0.60

Candidates → Complex detail MOL 3D Viewer

#4369 1 Ru(2) — 3 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#4370 2 Ru(2) — 3 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#4395 4h Ru(2) — 3 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#4751 6 Ru(2) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#4752 7 Ru(2) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#4781 8 Ru(3) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#4782 9 Ru(3) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#4783 10 Ru(3) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#6203 3 Re(1) — 1 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#6260 9Re Re(1) — 1 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#6261 Re1 Re(1) — 1 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#6262 Re2 Re(1) — 1 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#6263 Re3 Re(1) — 1 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#6842 2a,1a,6 Rh(3) — 2 candidates

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

0.60

Candidates → Complex detail MOL 3D Viewer

#202 Rhein-Ru(bpy)3 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#203 1 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#204 1a Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#205 2 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#209 6 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#211 8 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#214 11 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#264 Complex 1 Ru(2) — 3 candidates

GT: {"N": 4, "O": 1, "P": 2} Pred: {"O": 3, "S": 3, "N": 4, "P": 2}

0.58

Candidates → Complex detail MOL 3D Viewer

#265 Complex 2 Ru(2) — 3 candidates

GT: {"N": 4, "O": 1, "P": 2} Pred: {"O": 3, "S": 3, "N": 4, "P": 2}

0.58

Candidates → Complex detail MOL 3D Viewer

#267 Complex 4 Ru(2) — 3 candidates

GT: {"N": 4, "O": 1, "P": 2} Pred: {"O": 3, "S": 3, "N": 4, "P": 2}

0.58

Candidates → Complex detail MOL 3D Viewer

#363 2a Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#364 3a Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#365 2b Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#366 3b Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#391 1 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#394 1 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#395 2 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#657 Mono Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 12}

0.58

Candidates → Complex detail MOL 3D Viewer

#742 2 Ru(2) — 3 candidates

GT: {"N": 6, "O": 1} Pred: {"O": 3, "N": 9}

0.58

Candidates → Complex detail MOL 3D Viewer

#743 3 Ru(2) — 3 candidates

GT: {"N": 6, "O": 1} Pred: {"N": 9, "O": 3}

0.58

Candidates → Complex detail MOL 3D Viewer

#804 6a Ru(2) — 3 candidates

GT: {"N": 6, "S": 1} Pred: {"S": 6, "N": 6}

0.58

Candidates → Complex detail MOL 3D Viewer

#806 6c Ru(2) — 3 candidates

GT: {"N": 6, "S": 1} Pred: {"S": 6, "N": 6}

0.58

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction