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

#42 3a,7,[Ru(phen)2p-NPIP]2+ Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#45 1,2 Ru(2) — 24 candidates

GT: {"N": 4} Pred: {"N": 1}

0.25

Candidates → Complex detail MOL 3D Viewer

#53 1b Ru(2) — 16 candidates

GT: {"O": 6, "S": 2} Pred: {"O": 2}

0.25

Candidates → Complex detail MOL 3D Viewer

#54 2b Ru(2) — 16 candidates

GT: {"O": 6, "S": 2} Pred: {"O": 2}

0.25

Candidates → Complex detail MOL 3D Viewer

#121 Ru1 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#144 4 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#209 6 Ru(2) — 30 candidates

GT: {"N": 7, "Cl": 1} Pred: {"N": 2}

0.25

Candidates → Complex detail MOL 3D Viewer

#231 4,6,3 Ru(2) — 30 candidates

GT: {"N": 1} Pred: {"N": 4}

0.25

Candidates → Complex detail MOL 3D Viewer

#233 6 Ru(2) — 30 candidates

GT: {"N": 8} Pred: {"N": 2}

0.25

Candidates → Complex detail MOL 3D Viewer

#234 7 Ru(2) — 30 candidates

GT: {"N": 8} Pred: {"N": 2}

0.25

Candidates → Complex detail MOL 3D Viewer

#250 2 Ru(2) — 30 candidates

GT: {"N": 8} Pred: {"N": 2}

0.25

Candidates → Complex detail MOL 3D Viewer

#265 Complex 2 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#266 Complex 3 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#268 Complex 5 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#269 Complex 6 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#272 5[NO3] Ru(2) — 28 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#308 Ru-IM (1),Ru-IM Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#309 Ru-IM-BODIPY (3a) Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#312 2 Ru(2) — 30 candidates

GT: {"N": 1} Pred: {"N": 4}

0.25

Candidates → Complex detail MOL 3D Viewer

#313 3 Ru(2) — 30 candidates

GT: {"N": 1} Pred: {"N": 4}

0.25

Candidates → Complex detail MOL 3D Viewer

#314 RuL1,4h Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#328 4i Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#385 Ru(II)-4 Ru(2) — 30 candidates

GT: {"N": 1} Pred: {"N": 4}

0.25

Candidates → Complex detail MOL 3D Viewer

#427 [Ru(C6H6)L3Cl] (6) Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#428 [Ru(cym)L3Cl] Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#429 [Ru(C6Me6)L3Cl] (3) Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#430 1 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#431 2 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#432 3,Complex (1) Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#483 7,1 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#538 5 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#556 Ru3 Ru(2) — 30 candidates

GT: {"N": 1} Pred: {"N": 4}

0.25

Candidates → Complex detail MOL 3D Viewer

#557 Ru4 Ru(2) — 30 candidates

GT: {"N": 1} Pred: {"N": 4}

0.25

Candidates → Complex detail MOL 3D Viewer

#568 S2 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#574 Complex 9 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#575 Complex 10 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#584 [RuLPTA] Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#620 LCR134 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#636 Ru2 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#649 1 Ru(2) — 30 candidates

GT: {"N": 1} Pred: {"N": 4}

0.25

Candidates → Complex detail MOL 3D Viewer

#651 3 Ru(2) — 30 candidates

GT: {"N": 1} Pred: {"N": 4}

0.25

Candidates → Complex detail MOL 3D Viewer

#669 12 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#679 5a Ru(2) — 20 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#681 5c Ru(2) — 14 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#731 RuβC-8 Ru(2) — 30 candidates

GT: {"N": 1} Pred: {"N": 4}

0.25

Candidates → Complex detail MOL 3D Viewer

#749 6 Ru(2) — 30 candidates

GT: {"O": 8} Pred: {"O": 2}

0.25

Candidates → Complex detail MOL 3D Viewer

#796 2 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#797 3 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#854 FOR002 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#863 Complex (2) Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction