D-MPNN Scoring — BiometalDB

rdmetallics.net (363)Sequential multi-lig (7058)Single-ligand (939)⇄ Compare

Exact (1.0)

451

Partial (>0)

424

No match

0.260

Mean score

#864 Complex (3) Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#865 Ru1 Ru(2) — 30 candidates

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

0.25

Candidates → Complex detail MOL 3D Viewer

#4839 2b Ir(3) — 30 candidates

GT: {"N": 8} Pred: {"N": 2}

0.25

Candidates → Complex detail MOL 3D Viewer

#442 Ru 1:3,1 Ru(3) — 10 candidates

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

0.22

Candidates → Complex detail MOL 3D Viewer

#1 5 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#41 2b Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#141 1 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#336 Ru2 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#342 Ru(1) Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#343 Ru(2) Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#371 RuL Ru(3) — 21 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#380 1 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#389 4 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#433 4 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#489 Ru4 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#517 Ru1 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#591 1 Ru(2) — 13 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#592 2 Ru(2) — 12 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#593 3 Ru(2) — 12 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#594 4 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#646 (2) Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#647 (3) Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#648 (4) Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#699 1 Ru(3) — 17 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#757 complex 3,Ru2 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#759 FOR022 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#812 Ru2 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#813 Ru3 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#825 Ru1 Ru(2) — 30 candidates

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

0.20

Candidates → Complex detail MOL 3D Viewer

#670 β-14 Ru(2) — 30 candidates

GT: {"O": 6, "N": 5} Pred: {"N": 2}

0.18

Candidates → Complex detail MOL 3D Viewer

#671 α-15,α-15 Ru(2) — 24 candidates

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

0.18

Candidates → Complex detail MOL 3D Viewer

#253 BOLD-100,[InH][RuCl4(In)2],KP1019,NKP-1339,KP1339,(Hind)[RuIIICl4(ind)2], 3,1,2 Ru(3) — 14 candidates

GT: Cl:4,N:2 Pred: N:1

0.17

Candidates → Complex detail MOL 3D Viewer

#306 Ru(GAC) Ru(2) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#310 Ru-IM-BODIPY (3b) Ru(2) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#332 RPC2,1Ph(2+),[Ru(dip)3]2+ ,1,D3 Ru(2) — 30 candidates

GT: {"N": 6} Pred: {"N": 1}

0.17

Candidates → Complex detail MOL 3D Viewer

#344 Ru(3) Ru(2) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#346 Ru(5) Ru(2) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#434 5 Ru(2) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#477 1 Ru(2) — 30 candidates

GT: {"N": 6} Pred: {"N": 1}

0.17

Candidates → Complex detail MOL 3D Viewer

#645 (1) Ru(2) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#674 [Ru(DOX) (PPh3)2Cl2] Ru(3) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#682 5d Ru(2) — 19 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#730 RuβC-7 Ru(2) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#806 6c Ru(2) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#811 Ru1 Ru(2) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#4843 3c Ir(3) — 30 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#257 [5]NO3 Ru(3) — 30 candidates

GT: {"O": 8, "S": 1, "N": 4} Pred: {"O": 2}

0.15

Candidates → Complex detail MOL 3D Viewer

#38 1b Ru(2) — 30 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#81 4 Ru(2) — 30 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#387 2 Ru(3) — 30 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction