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

#3946 3 Ru(2) — 3 candidates

GT: {"S": 4, "O": 2} Pred: {"S": 10, "O": 4}

0.43

Candidates → Complex detail MOL 3D Viewer

#4121 3 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4124 6 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4126 8 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4127 9 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4128 10 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4130 12 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4131 13 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4132 14 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4136 19 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4139 22 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4141 24 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4142 25 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4143 26 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4145 28 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4146 29 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4147 30 Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4308 7 Ru(3) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4309 8 Ru(3) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4310 9 Ru(3) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4603 3 Ru(2) — 4 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4607 2 Ru(2) — 3 candidates

GT: {"S": 3, "O": 1, "N": 2} Pred: {"S": 9, "O": 2, "N": 3}

0.43

Candidates → Complex detail MOL 3D Viewer

#4608 3 Ru(2) — 3 candidates

GT: {"S": 3, "N": 3} Pred: {"S": 9, "N": 5}

0.43

Candidates → Complex detail MOL 3D Viewer

#4624 Complex 1 Ru(2) — 1 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4625 Complex 2 Ru(2) — 1 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4626 Complex 3 Ru(2) — 1 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4668 3 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#4770 [Ru(L-Met-H)(dppb)(4'-MeObipy)]PF₆ (6) Ru(2) — 3 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#4797 2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 13, "S": 1}

0.43

Candidates → Complex detail MOL 3D Viewer

#6900 Complex 5 Rh(3) — 2 candidates

GT: {"N": 7} Pred: {"N": 3}

0.43

Candidates → Complex detail MOL 3D Viewer

#70 1,4 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#85 [Ru(DIP)2(mor)](OTf) Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#147 1 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#336 Ru2 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#337 Ru3 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#380 1 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

#381 2 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#736 RCT 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

#771 (1) Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#773 (3) Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#830 Complex 2 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#831 Complex 3 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#832 Complex 4 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#881 Complex 1 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#922 RXC,RCX Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#1099 (1) Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#1100 (2) Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#1160 12 Ru(3) — 3 candidates

GT: {"N": 4, "O": 1} Pred: {"N": 11, "O": 1}

0.42

Candidates → Complex detail MOL 3D Viewer

#1410 Ru-1 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#1411 Ru-2 Ru(2) — 3 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction