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

#1420 2 Ru(2) — 3 candidates

GT: {"N": 8} Pred: {"N": 18}

0.44

Candidates → Complex detail MOL 3D Viewer

#1651 (P1) Ru(2) — 3 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#2685 3 Ru(2) — 3 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#2715 3g Ru(2) — 2 candidates

GT: {"N": 3, "P": 2} Pred: {"N": 6, "S": 1, "P": 1}

0.44

Candidates → Complex detail MOL 3D Viewer

#3977 2 Ru(2) — 2 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#3993 RuZ1a Ru(3) — 3 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#3994 RuZ2a Ru(3) — 3 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#4088 1b Ru(3) — 2 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#4493 Ru-1 Ru(3) — 3 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#4494 Ru-2 Ru(3) — 3 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#5616 Ir(dipy)-1 Ir(3) — 3 candidates

GT: {"N": 4} Pred: {"N": 9}

0.44

Candidates → Complex detail MOL 3D Viewer

#5618 Ir(dipy)-3 Ir(3) — 3 candidates

GT: {"N": 4} Pred: {"N": 9}

0.44

Candidates → Complex detail MOL 3D Viewer

#5712 Ir2@DEDTC Ir(3) — 3 candidates

GT: {"N": 3, "S": 1} Pred: {"S": 6, "N": 3}

0.44

Candidates → Complex detail MOL 3D Viewer

#5713 Ir2@MORDTC Ir(3) — 3 candidates

GT: {"S": 1, "N": 3} Pred: {"S": 6, "N": 3}

0.44

Candidates → Complex detail MOL 3D Viewer

#6119 Br-Ir,Cl-Ir Ir(3) — 3 candidates

GT: {"O": 1, "N": 3} Pred: {"O": 6, "N": 3}

0.44

Candidates → Complex detail MOL 3D Viewer

#6877 GUPT1 Rh(3) — 3 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#6878 GUPT2 Rh(3) — 3 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#7019 1 Rh(3) — 3 candidates

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

0.44

Candidates → Complex detail MOL 3D Viewer

#220 [Ru(Hdpa)2(dppz)]2+ 5 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#595 I Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#596 II Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#641 1 Ru(2) — 3 candidates

GT: {"S": 4, "O": 2} Pred: {"S": 9, "O": 5}

0.43

Candidates → Complex detail MOL 3D Viewer

#801 7 Ru(2) — 3 candidates

GT: {"O": 2, "N": 6} Pred: {"N": 12}

0.43

Candidates → Complex detail MOL 3D Viewer

#1058 2 Ru(2) — 4 candidates

GT: {"S": 2, "N": 2, "P": 2} Pred: {"N": 4, "S": 7, "P": 3}

0.43

Candidates → Complex detail MOL 3D Viewer

#1178 4,2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#1191 Ru-1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#1192 Ru-RGD Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#1225 4 Ru(2) — 1 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#1229 1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#1230 2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#1284 [RuNO(4-MePy)2(NO2)2OH] Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#1285 [RuNO(3-MePy)2(NO2)2OH] Ru(2) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#1540 2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#1925 Ru2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#1957 1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#1960 4 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#2049 1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#2059 Ru1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#2113 3 Ru(3) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#2114 4 Ru(3) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#2543 Complex 1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#2587 1 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#2705 Ru(acac)3 Ru(3) — 3 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#3027 10 Ru(2) — 3 candidates

GT: {"N": 5, "S": 1, "O": 1} Pred: {"N": 11, "S": 2}

0.43

Candidates → Complex detail MOL 3D Viewer

#3028 11 Ru(2) — 3 candidates

GT: {"N": 5, "S": 1, "O": 1} Pred: {"N": 11, "S": 2}

0.43

Candidates → Complex detail MOL 3D Viewer

#3211 2 Ru(2) — 1 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#3212 (5) Ru(2) — 1 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#3369 2 Ru(3) — 2 candidates

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

0.43

Candidates → Complex detail MOL 3D Viewer

#3904 Ru2 Ru(2) — 3 candidates

GT: {"N": 6} Pred: {"N": 14}

0.43

Candidates → Complex detail MOL 3D Viewer

#3944 1 Ru(2) — 3 candidates

GT: {"S": 4, "O": 3} Pred: {"S": 11, "O": 2}

0.43

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction