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

#1609 P1 Ru(2) — 4 candidates

GT: {"S": 4, "O": 2} Pred: {"S": 17, "O": 1}

0.26

Candidates → Complex detail MOL 3D Viewer

#2381 4a Ru(3) — 4 candidates

GT: {"O": 2, "N": 3} Pred: {"O": 16, "N": 3}

0.26

Candidates → Complex detail MOL 3D Viewer

#2382 4b Ru(3) — 4 candidates

GT: {"O": 2, "N": 3} Pred: {"O": 16, "N": 3}

0.26

Candidates → Complex detail MOL 3D Viewer

#81 4 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#371 RuL Ru(3) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#761 C1 Ru(2) — 2 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#952 5a Ru(3) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#1105 5 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#1545 [RuCl(DMSO)3L1] Ru(2) — 4 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#1574 5a Ru(2) — 2 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#1737 1c Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#1986 1 Ru(2) — 2 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#1992 3 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#1993 4 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#1998 1 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#2000 3 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#2218 1 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#2219 2 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#2301 1 Ru(2) — 3 candidates

GT: {"O": 1, "N": 4} Pred: {"N": 15}

0.25

Candidates → Complex detail MOL 3D Viewer

#2880 1 Ru(2) — 3 candidates

GT: {"O": 1, "N": 4} Pred: {"N": 15}

0.25

Candidates → Complex detail MOL 3D Viewer

#3349 8 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#3507 M1R Ru(2) — 5 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#4090 4b Ru(3) — 2 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#4426 cis-[RuCl2(NO)(dppp)(4-Mepy)]PF6 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#4732 2 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#4733 3 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#4734 4 Ru(2) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#4784 11 Ru(3) — 2 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#4785 12 Ru(3) — 2 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#6149 3 Re(1) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#6153 7 Re(1) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#6179 3 Re(1) — 2 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#6269 3 Re(3) — 4 candidates

GT: {"N": 4, "P": 1} Pred: {"N": 15, "P": 5}

0.25

Candidates → Complex detail MOL 3D Viewer

#6270 4 Re(3) — 4 candidates

GT: {"N": 4, "P": 1} Pred: {"N": 15, "P": 5}

0.25

Candidates → Complex detail MOL 3D Viewer

#6271 5 Re(3) — 4 candidates

GT: {"N": 4, "P": 1} Pred: {"N": 15, "P": 5}

0.25

Candidates → Complex detail MOL 3D Viewer

#6345 Re3 Re(1) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#6359 2c Re(2) — 2 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#6374 ReL3 Re(1) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#6375 ReL4 Re(1) — 1 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#6762 31 Rh(3) — 2 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#2560 1 Ru(2) — 5 candidates

GT: {"N": 6} Pred: {"N": 25}

0.24

Candidates → Complex detail MOL 3D Viewer

#2199 2 Ru(2) — 4 candidates

GT: {"N": 4, "P": 1} Pred: {"P": 9, "N": 2}

0.23

Candidates → Complex detail MOL 3D Viewer

#2201 5 Ru(2) — 4 candidates

GT: {"N": 4, "P": 1} Pred: {"P": 9, "N": 2}

0.23

Candidates → Complex detail MOL 3D Viewer

#2432 [RuCl4(PTAH)2]Cl·2H2O (5) Ru(3) — 2 candidates

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

0.22

Candidates → Complex detail MOL 3D Viewer

#4313 Ru(III) complex Ru(2) — 2 candidates

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

0.22

Candidates → Complex detail MOL 3D Viewer

#3635 3 Ru(3) — 3 candidates

GT: {"S": 3, "N": 3} Pred: {"S": 11}

0.21

Candidates → Complex detail MOL 3D Viewer

#3636 4 Ru(3) — 3 candidates

GT: {"N": 3, "S": 3} Pred: {"S": 11}

0.21

Candidates → Complex detail MOL 3D Viewer

#6038 IrL3 Ir(3) — 3 candidates

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

0.21

Candidates → Complex detail MOL 3D Viewer

#442 Ru 1:3,1 Ru(3) — 3 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#1306 1 Ru(3) — 1 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction