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

#4807 S2-bnn Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 12}

0.67

Candidates → Complex detail MOL 3D Viewer

#4809 S3-bpz Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 12}

0.67

Candidates → Complex detail MOL 3D Viewer

#4811 S3-bnn Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 12}

0.67

Candidates → Complex detail MOL 3D Viewer

#4819 RuCXB Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 9}

0.67

Candidates → Complex detail MOL 3D Viewer

#5705 PC9 Ir(3) — 3 candidates

GT: {"N": 6} Pred: {"N": 9}

0.67

Candidates → Complex detail MOL 3D Viewer

#5955 Ir-3 Ir(3) — 3 candidates

GT: {"N": 7, "O": 1} Pred: {"N": 8, "O": 3, "S": 1}

0.67

Candidates → Complex detail MOL 3D Viewer

#6319 5 Re(1) — 2 candidates

GT: {"O": 5, "N": 1} Pred: {"O": 3, "N": 1}

0.67

Candidates → Complex detail MOL 3D Viewer

#6324 10 Re(1) — 2 candidates

GT: {"O": 5, "N": 1} Pred: {"O": 3, "N": 1}

0.67

Candidates → Complex detail MOL 3D Viewer

#6329 15 Re(1) — 2 candidates

GT: {"O": 5, "N": 1} Pred: {"O": 3, "N": 1}

0.67

Candidates → Complex detail MOL 3D Viewer

#6342 3 Re(1) — 1 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#6370 1 Re(5) — 2 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#6371 2 Re(5) — 2 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#6493 Os1 Os(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 9}

0.67

Candidates → Complex detail MOL 3D Viewer

#6705 Os-1 Os(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 12}

0.67

Candidates → Complex detail MOL 3D Viewer

#6706 Os-2 Os(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 12}

0.67

Candidates → Complex detail MOL 3D Viewer

#6709 Os-5 Os(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 12}

0.67

Candidates → Complex detail MOL 3D Viewer

#6828 7 Rh(3) — 3 candidates

GT: {"S": 2, "N": 6} Pred: {"N": 7, "S": 5}

0.67

Candidates → Complex detail MOL 3D Viewer

#6853 3 Rh(3) — 2 candidates

GT: {"N": 4} Pred: {"N": 5, "O": 1}

0.67

Candidates → Complex detail MOL 3D Viewer

#6854 7 Rh(3) — 2 candidates

GT: {"N": 4} Pred: {"N": 5, "O": 1}

0.67

Candidates → Complex detail MOL 3D Viewer

#6860 Rh-2 Rh(3) — 1 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#6864 Rh-6 Rh(3) — 1 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#6865 Rh-7 Rh(3) — 1 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#6866 Rh-8 Rh(3) — 1 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#6869 Rh-11 Rh(3) — 1 candidates

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

0.67

Candidates → Complex detail MOL 3D Viewer

#207 4 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 11}

0.64

Candidates → Complex detail MOL 3D Viewer

#704 Ru-DPPE-5FU Ru(2) — 3 candidates

GT: {"O": 1, "N": 2, "P": 4} Pred: {"O": 3, "N": 3, "P": 5}

0.64

Candidates → Complex detail MOL 3D Viewer

#721 2 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 11}

0.64

Candidates → Complex detail MOL 3D Viewer

#786 2,Ru2 Ru(2) — 3 candidates

GT: {"N": 2, "S": 1, "P": 4} Pred: {"N": 3, "S": 3, "P": 5}

0.64

Candidates → Complex detail MOL 3D Viewer

#934 2 Ru(2) — 3 candidates

GT: {"N": 4, "S": 2, "P": 2} Pred: {"N": 3, "S": 5, "P": 2}

0.64

Candidates → Complex detail MOL 3D Viewer

#1134 Kaempferol-based Ru(II) complex Ru(2) — 4 candidates

GT: {"S": 3, "O": 4} Pred: {"O": 6, "S": 5}

0.64

Candidates → Complex detail MOL 3D Viewer

#2177 3 Ru(2) — 3 candidates

GT: {"N": 4, "S": 2, "P": 2} Pred: {"N": 3, "S": 5, "P": 2}

0.64

Candidates → Complex detail MOL 3D Viewer

#2178 4,2 Ru(2) — 3 candidates

GT: {"N": 4, "S": 2, "P": 2} Pred: {"S": 5, "N": 3, "P": 2}

0.64

Candidates → Complex detail MOL 3D Viewer

#2313 1 Ru(2) — 4 candidates

GT: {"S": 3, "O": 4} Pred: {"O": 6, "S": 5}

0.64

Candidates → Complex detail MOL 3D Viewer

#2620 4 Ru(2) — 3 candidates

GT: {"S": 1, "N": 2, "P": 4} Pred: {"S": 3, "N": 3, "P": 5}

0.64

Candidates → Complex detail MOL 3D Viewer

#3778 3 Ru(2) — 3 candidates

GT: {"N": 7} Pred: {"N": 10, "O": 1}

0.64

Candidates → Complex detail MOL 3D Viewer

#4042 [Ru(l-Trp-H)(dppb)(phen)]PF6 Ru(2) — 3 candidates

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

0.64

Candidates → Complex detail MOL 3D Viewer

#154 Ru-1,1,4 Ru(2) — 2 candidates

GT: {"N": 5} Pred: {"N": 8}

0.62

Candidates → Complex detail MOL 3D Viewer

#155 Ru-2 Ru(2) — 2 candidates

GT: {"N": 5} Pred: {"N": 8}

0.62

Candidates → Complex detail MOL 3D Viewer

#835 K1,Ru2,2a Ru(2) — 2 candidates

GT: {"N": 5} Pred: {"N": 8}

0.62

Candidates → Complex detail MOL 3D Viewer

#1152 3 Ru(3) — 3 candidates

GT: {"N": 4, "O": 1} Pred: {"N": 7, "O": 1}

0.62

Candidates → Complex detail MOL 3D Viewer

#1154 5 Ru(3) — 3 candidates

GT: {"N": 4, "O": 1} Pred: {"N": 7, "O": 1}

0.62

Candidates → Complex detail MOL 3D Viewer

#1155 6 Ru(3) — 3 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

#1156 7 Ru(3) — 3 candidates

GT: {"N": 4, "O": 1} Pred: {"N": 7, "O": 1}

0.62

Candidates → Complex detail MOL 3D Viewer

#1171 Ru2 Ru(2) — 2 candidates

GT: {"N": 8} Pred: {"N": 5}

0.62

Candidates → Complex detail MOL 3D Viewer

#1203 2,5 Ru(2) — 2 candidates

GT: {"N": 5} Pred: {"N": 8}

0.62

Candidates → Complex detail MOL 3D Viewer

#1204 3,6 Ru(2) — 2 candidates

GT: {"N": 5} Pred: {"N": 8}

0.62

Candidates → Complex detail MOL 3D Viewer

#1205 4 Ru(2) — 2 candidates

GT: {"N": 4, "O": 1} Pred: {"N": 7, "O": 1}

0.62

Candidates → Complex detail MOL 3D Viewer

#1424 Ru1 Ru(2) — 2 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

#1610 4 Ru(2) — 3 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

#1611 5 Ru(2) — 3 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction