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

#1606 1 Ru(2) — 3 candidates

GT: {"S": 2, "O": 1, "N": 2} Pred: {"S": 11, "O": 2}

0.20

Candidates → Complex detail MOL 3D Viewer

#1723 1a Ru(2) — 2 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#1725 3a Ru(2) — 2 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#1726 4a Ru(2) — 2 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#1727 5a Ru(2) — 2 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#3210 1 Ru(2) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#3352 11 Ru(2) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#3353 12 Ru(2) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#3354 13 Ru(2) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#3602 [Ru(TSDT)3] Ru(3) — 3 candidates

GT: {"N": 3, "S": 3} Pred: {"S": 12}

0.20

Candidates → Complex detail MOL 3D Viewer

#3603 [Ru(DMDT)3] Ru(3) — 3 candidates

GT: {"N": 3, "S": 3} Pred: {"S": 12}

0.20

Candidates → Complex detail MOL 3D Viewer

#3604 [Ru(ESDT)3] Ru(3) — 3 candidates

GT: {"N": 3, "S": 3} Pred: {"S": 12}

0.20

Candidates → Complex detail MOL 3D Viewer

#3605 [Ru(MSDT)3] Ru(3) — 3 candidates

GT: {"N": 3, "S": 3} Pred: {"S": 12}

0.20

Candidates → Complex detail MOL 3D Viewer

#3606 [Ru(PDT)3],1 Ru(3) — 3 candidates

GT: {"S": 3, "N": 3} Pred: {"S": 12}

0.20

Candidates → Complex detail MOL 3D Viewer

#3621 3 Ru(2) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#3626 2 Ru(2) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#3627 4 Ru(2) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#3637 5 Ru(3) — 3 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#4428 cis-[RuCl2(NO)(dppp)(dmso)]PF6 Ru(2) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6202 2 Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6204 4 Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6205 5 Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6224 1b Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6226 3b Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6231 2a Re(1) — 2 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6273 7 Re(3) — 5 candidates

GT: {"N": 4, "P": 1, "O": 1} Pred: {"N": 21, "P": 7, "O": 2}

0.20

Candidates → Complex detail MOL 3D Viewer

#6274 6a Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6275 6c Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6276 7d Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6277 7b Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6278 fac-[Re(CO)₃(Quin)(PTA)] Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6294 1 Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6295 2 Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6296 3 Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6303 4a Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6312 6bRe Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6313 6cRe Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6314 6dRe Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6352 DFX-Re1 Re(2) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6354 DFX-Re3 Re(2) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6379 5 Re(1) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#6802 [Rh(bzimpy)Cl3] Rh(3) — 1 candidates

GT: {"N": 5} Pred: {"N": 1}

0.20

Candidates → Complex detail MOL 3D Viewer

#6826 5 Rh(3) — 3 candidates

GT: {"N": 6, "S": 2} Pred: {"S": 10, "N": 1}

0.19

Candidates → Complex detail MOL 3D Viewer

#1900 2 Ru(2) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#1973 1 Ru(2) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#1974 2 Ru(2) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6133 Re3 Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6192 1a Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6193 2a Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6194 1b Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction