D-MPNN Scoring — BiometalDB

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

Exact (1.0)

451

Partial (>0)

424

No match

0.260

Mean score

#601 Ru1S Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#603 Ru3S Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#607 Ru7S Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#608 Ru8S Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#625 I Ru(2) — 25 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#637 Ru3 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#640 Ru2,2 Ru(0) — 30 candidates

GT: {"N": 1} Pred: {"N": 3}

0.33

Candidates → Complex detail MOL 3D Viewer

#653 1 Ru(2) — 30 candidates

GT: {"N": 6} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#663 Ru1 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#664 Ru2 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#665 Ru3 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#666 Ru4 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#677 4c Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#684 6 Ru(2) — 30 candidates

GT: {"N": 1} Pred: {"N": 3}

0.33

Candidates → Complex detail MOL 3D Viewer

#709 1 Ru(2) — 30 candidates

GT: {"P": 2, "S": 1} Pred: {"S": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#710 2a/2b Ru(2) — 30 candidates

GT: {"P": 2, "S": 1} Pred: {"S": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#720 1,6,Ru,[Ru(dip)2(CH3bpy-CH3)]2+ Ru(2) — 30 candidates

GT: {"N": 6} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#742 2 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#743 3 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#761 C1 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#762 [3]Cl Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#766 RuL2 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#772 (2) Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#773 (3) Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#774 (4) Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#807 Complex-1 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#809 Complex-7 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#828 Ru3 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#833 D1 Ru(2) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#846 1 Ru(2) — 30 candidates

GT: {"N": 1, "Cl": 1} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#847 2 Ru(2) — 30 candidates

GT: {"N": 1, "Cl": 1} Pred: {"N": 2}

0.33

Candidates → Complex detail MOL 3D Viewer

#4845 2 Ir(3) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#4846 3 Ir(3) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#4851 4 Ir(3) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#6627 1 Os(0) — 13 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#6728 1c Rh(3) — 30 candidates

GT: {"O": 3} Pred: {"O": 1}

0.33

Candidates → Complex detail MOL 3D Viewer

#6729 Complex 3 Rh(3) — 30 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#550 Ru2 Ru(2) — 30 candidates

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

0.30

Candidates → Complex detail MOL 3D Viewer

#363 2a Ru(2) — 30 candidates

GT: {"N": 7} Pred: {"N": 2}

0.29

Candidates → Complex detail MOL 3D Viewer

#365 2b Ru(2) — 30 candidates

GT: {"N": 7} Pred: {"N": 2}

0.29

Candidates → Complex detail MOL 3D Viewer

#624 RuMCH Ru(2) — 30 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#657 Mono Ru(2) — 30 candidates

GT: {"N": 7} Pred: {"N": 2}

0.29

Candidates → Complex detail MOL 3D Viewer

#683 5e Ru(2) — 30 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#791 1aL1 Ru(2) — 30 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#792 2aL1 Ru(2) — 30 candidates

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

0.29

Candidates → Complex detail MOL 3D Viewer

#21 7 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#22 8 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#37 1a Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#39 1c Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#40 2a,[Ru(bpy)2p-NPIP]2+ Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction