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

#1412 Ru-3 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#1477 mer,cis-[RuCl3(dbtp)2(dmso)] Ru(3) — 3 candidates

GT: {"N": 4, "S": 1, "O": 1} Pred: {"N": 10, "S": 1}

0.42

Candidates → Complex detail MOL 3D Viewer

#1626 [RuIII-hpa-P] Ru(3) — 3 candidates

GT: {"O": 2, "N": 1, "P": 2} Pred: {"O": 6, "N": 3, "P": 3}

0.42

Candidates → Complex detail MOL 3D Viewer

#2140 1b Ru(2) — 3 candidates

GT: {"O": 1, "N": 2, "P": 2} Pred: {"O": 6, "N": 4, "P": 2}

0.42

Candidates → Complex detail MOL 3D Viewer

#2142 2b Ru(2) — 3 candidates

GT: {"O": 1, "N": 2, "P": 2} Pred: {"O": 6, "N": 4, "P": 2}

0.42

Candidates → Complex detail MOL 3D Viewer

#2221 1 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#2231 7 Ru(2) — 3 candidates

GT: {"N": 3, "O": 1, "P": 2} Pred: {"N": 8, "O": 2, "P": 1}

0.42

Candidates → Complex detail MOL 3D Viewer

#2565 SCAR2 Ru(2) — 3 candidates

GT: {"N": 3, "O": 1, "P": 2} Pred: {"N": 8, "O": 2, "P": 1}

0.42

Candidates → Complex detail MOL 3D Viewer

#2585 [Ru(III)([9]aneS3)(NCMe)2Cl]Cl2 Ru(3) — 3 candidates

GT: {"S": 3, "N": 2} Pred: {"S": 9, "N": 3}

0.42

Candidates → Complex detail MOL 3D Viewer

#2619 3,Ru3 Ru(2) — 3 candidates

GT: {"N": 2, "S": 1, "P": 2} Pred: {"N": 3, "S": 3, "P": 6}

0.42

Candidates → Complex detail MOL 3D Viewer

#2635 Ru5 Ru(2) — 3 candidates

GT: {"N": 4, "O": 1} Pred: {"N": 8, "O": 4}

0.42

Candidates → Complex detail MOL 3D Viewer

#2813 Ru15 Ru(2) — 3 candidates

GT: {"N": 4, "O": 1} Pred: {"O": 3, "N": 9}

0.42

Candidates → Complex detail MOL 3D Viewer

#2814 Ru16 Ru(2) — 3 candidates

GT: {"N": 4, "O": 1} Pred: {"O": 3, "N": 9}

0.42

Candidates → Complex detail MOL 3D Viewer

#3011 1 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#3012 2 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#3118 C4 [Ru(BPS)₂(dmbpy)]Na₂ Ru(2) — 3 candidates

GT: {"N": 3, "O": 2} Pred: {"N": 10, "O": 2}

0.42

Candidates → Complex detail MOL 3D Viewer

#3157 3 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#3158 5 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#3159 6 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#3161 8 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#3423 Ru-sq Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4012 1 Ru(2) — 3 candidates

GT: {"S": 1, "O": 1, "N": 6} Pred: {"O": 5, "N": 4}

0.42

Candidates → Complex detail MOL 3D Viewer

#4472 1 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4473 2 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4474 3 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4475 4 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4476 5 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4535 1 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4537 3 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4597 Complex 1 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4598 Complex 2 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4599 Complex 3 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#4766 [Ru(L-Ala-H)(dppb)(4'-MeObipy)]PF₆ (2) Ru(2) — 3 candidates

GT: {"N": 3, "O": 1, "P": 2} Pred: {"N": 8, "O": 2, "P": 1}

0.42

Candidates → Complex detail MOL 3D Viewer

#4771 [Ru(Gly-H)(dppp)(4'-Mebipy)]PF₆ (7) Ru(2) — 3 candidates

GT: {"N": 3, "O": 1, "P": 2} Pred: {"N": 8, "O": 2, "P": 1}

0.42

Candidates → Complex detail MOL 3D Viewer

#6272 6 Re(5) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#938 Ru/5-FU,RU/5-FU Ru(2) — 4 candidates

GT: {"N": 4, "O": 1, "P": 2} Pred: {"O": 4, "N": 10, "P": 3}

0.41

Candidates → Complex detail MOL 3D Viewer

#2196 1,[Ru(PPh3)2(Thy)(bipy)]PF6,RTC Ru(2) — 4 candidates

GT: {"N": 4, "O": 1, "P": 2} Pred: {"N": 10, "O": 4, "P": 3}

0.41

Candidates → Complex detail MOL 3D Viewer

#2236 1 Ru(2) — 4 candidates

GT: {"N": 4, "S": 1, "P": 2} Pred: {"S": 4, "N": 10, "P": 3}

0.41

Candidates → Complex detail MOL 3D Viewer

#2237 2 Ru(2) — 4 candidates

GT: {"N": 4, "S": 1, "P": 2} Pred: {"N": 10, "S": 4, "P": 3}

0.41

Candidates → Complex detail MOL 3D Viewer

#4604 4 Ru(2) — 4 candidates

GT: {"O": 1, "N": 4, "P": 2} Pred: {"N": 10, "O": 4, "P": 3}

0.41

Candidates → Complex detail MOL 3D Viewer

#3 1a Ru(2) — 3 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#7 2a Ru(2) — 3 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#74 Ru1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 15}

0.40

Candidates → Complex detail MOL 3D Viewer

#75 Ru2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 15}

0.40

Candidates → Complex detail MOL 3D Viewer

#77 Ru4 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 15}

0.40

Candidates → Complex detail MOL 3D Viewer

#199 1 Ru(2) — 3 candidates

GT: {"P": 2, "N": 4} Pred: {"P": 5, "N": 2, "O": 1}

0.40

Candidates → Complex detail MOL 3D Viewer

#240 NAMI-A,Nami-A Ru(3) — 2 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#699 1 Ru(3) — 5 candidates

GT: {"N": 5, "O": 3} Pred: {"N": 9, "O": 11}

0.40

Candidates → Complex detail MOL 3D Viewer

#700 2 Ru(3) — 5 candidates

GT: {"N": 5, "O": 3} Pred: {"N": 9, "O": 11}

0.40

Candidates → Complex detail MOL 3D Viewer

#701 3 Ru(3) — 5 candidates

GT: {"N": 5, "O": 3} Pred: {"N": 9, "O": 11}

0.40

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction