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

#3026 9 Ru(2) — 3 candidates

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

0.36

Candidates → Complex detail MOL 3D Viewer

#4281 3 Ru(2) — 3 candidates

GT: {"S": 5, "O": 2} Pred: {"S": 12}

0.36

Candidates → Complex detail MOL 3D Viewer

#4462 2 Ru(2) — 4 candidates

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

0.36

Candidates → Complex detail MOL 3D Viewer

#52 2a Ru(2) — 4 candidates

GT: {"O": 4, "S": 2} Pred: {"O": 14, "S": 3}

0.35

Candidates → Complex detail MOL 3D Viewer

#53 1b Ru(2) — 4 candidates

GT: {"O": 4, "S": 2} Pred: {"O": 14, "S": 3}

0.35

Candidates → Complex detail MOL 3D Viewer

#54 2b Ru(2) — 4 candidates

GT: {"O": 4, "S": 2} Pred: {"O": 14, "S": 3}

0.35

Candidates → Complex detail MOL 3D Viewer

#1059 3 Ru(2) — 4 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#1312 3(2+) Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 17}

0.35

Candidates → Complex detail MOL 3D Viewer

#2632 2 Ru(2) — 5 candidates

GT: {"N": 6} Pred: {"N": 17}

0.35

Candidates → Complex detail MOL 3D Viewer

#3409 2 Ru(2) — 4 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#3831 RMC2 Ru(2) — 5 candidates

GT: {"N": 6} Pred: {"N": 17}

0.35

Candidates → Complex detail MOL 3D Viewer

#2378 1b Ru(3) — 4 candidates

GT: {"O": 4, "N": 4} Pred: {"O": 16, "N": 3}

0.35

Candidates → Complex detail MOL 3D Viewer

#14 6 Ru(2) — 4 candidates

GT: {"N": 4, "P": 1} Pred: {"N": 10, "P": 5}

0.33

Candidates → Complex detail MOL 3D Viewer

#259 1,Ru2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 18}

0.33

Candidates → Complex detail MOL 3D Viewer

#401 2b Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#404 Ru-cipro Ru(3) — 2 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#405 Ru-nf Ru(3) — 2 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#406 Ru-levo Ru(3) — 2 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#407 Ru-oflo Ru(3) — 2 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#408 Ru-enro Ru(3) — 2 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#413 Ru1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 18}

0.33

Candidates → Complex detail MOL 3D Viewer

#591 1 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#592 2 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#593 3 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#594 4 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#778 Ru4 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 18}

0.33

Candidates → Complex detail MOL 3D Viewer

#795 9 Ru(2) — 2 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#898 2a Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#899 2b Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#901 3b Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#973 Ru + (GT.O) Ru(3) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#974 Ru + (GT.S) Ru(3) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#988 Ru3 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#1101 (3) Ru(2) — 3 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#1231 3 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 18}

0.33

Candidates → Complex detail MOL 3D Viewer

#1307 2 Ru(3) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#1484 1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 18}

0.33

Candidates → Complex detail MOL 3D Viewer

#1485 2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 18}

0.33

Candidates → Complex detail MOL 3D Viewer

#1549 2 Ru(2) — 2 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#1550 3,1 Ru(2) — 2 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#1613 C2 Ru(2) — 3 candidates

GT: {"N": 5, "O": 1} Pred: {"N": 14}

0.33

Candidates → Complex detail MOL 3D Viewer

#1899 1 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#1902 4 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#1984 3 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#1985 4 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#2198 1 Ru(2) — 3 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#2200 4 Ru(2) — 3 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#2228 4 Ru(2) — 3 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#2548 1 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

#2549 2 Ru(2) — 1 candidates

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

0.33

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction