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

#727 Complex 1 Ru(2) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#729 Complex 7 Ru(2) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#770 3 Ru(2) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#775 Ru1 Ru(2) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#808 Complex-4 Ru(2) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#827 Ru2 Ru(2) — 30 candidates

GT: {"P": 2} Pred: {"P": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#836 K2 Ru(2) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#880 cis-[RuCl2(dppm)2],cis-[RuCl₂(dppm)₂],is-[RuCl₂(dppm)₂] Ru(2) — 30 candidates

GT: {"P": 2} Pred: {"P": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#3671 RuphenBiHim Ru(0) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#4351 16 Ru(0) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#4841 3a Ir(3) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#4849 2 Ir(3) — 30 candidates

GT: {"O": 2} Pred: {"O": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#4852 Ir-NH2 Ir(3) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#6383 ODC2 Os(2) — 30 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#138 3,2,C1 [Ru(bpy)₂(dmbpy)]Cl₂,S2-bpy Ru(2) — 30 candidates

GT: {"N": 6} Pred: {"N": 5}

0.83

Candidates → Complex detail MOL 3D Viewer

#248 Ru3,3,1 Ru(2) — 30 candidates

GT: {"N": 6} Pred: {"N": 5}

0.83

Candidates → Complex detail MOL 3D Viewer

#259 1,Ru2 Ru(2) — 30 candidates

GT: {"N": 6} Pred: {"N": 5}

0.83

Candidates → Complex detail MOL 3D Viewer

#475 Ru3 Ru(2) — 30 candidates

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

0.75

Candidates → Complex detail MOL 3D Viewer

#502 1e Ru(2) — 30 candidates

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

0.75

Candidates → Complex detail MOL 3D Viewer

#549 Ru1 Ru(2) — 30 candidates

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

0.75

Candidates → Complex detail MOL 3D Viewer

#704 Ru-DPPE-5FU Ru(2) — 30 candidates

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

0.75

Candidates → Complex detail MOL 3D Viewer

#839 C1 Ru(3) — 30 candidates

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

0.75

Candidates → Complex detail MOL 3D Viewer

#600 2d,3d Ru(2) — 7 candidates

GT: O:1,N:1,S:1 Pred: S:1,N:1

0.67

Candidates → Complex detail MOL 3D Viewer

#84 [Ru(DIP)2(chr)](OTf) Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#98 1 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#99 2 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#101 4 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#102 5 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#104 1 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#105 2 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#106 3 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#107 4 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#108 5 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#109 6 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#110 1 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#111 2 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#113 4 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#114 5 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#131 Ru1,Ru3 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#132 Ru2 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#133 Ru3 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#154 Ru-1,1,4 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#219 [Ru(Hdpa)2(mdpq)]2+ 4 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#261 3 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#263 5 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#279 Ru4 Ru(2) — 24 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#280 Ru5 Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#281 Ru6 Ru(2) — 24 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#361 1Ru Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#362 2Ru Ru(2) — 30 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction