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

#6195 3b Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6222 H2BF Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6237 Re-pip Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6238 Re-morph Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6252 2a Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6253 3a Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6256 2b Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6257 3b Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6283 fac-[Re(et-isonic)(phen)(CO)3]+ Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6286 fac-[Re(et-isonic)(Ph2phen)(CO)3]+ Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6291 7 Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6302 3b Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6306 5aRe Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6307 5bRe Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6309 5dRe Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6332 Re-ART-1 Re(2) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6333 Re-ART-2 Re(2) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6334 Re-1 Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6335 Re-2 Re(2) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6350 1 Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6351 [Re(CO)3(bipy)(py-alkyne)]+,2 Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6364 1 Re(1) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6886 1 Rh(3) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#6888 3 Rh(3) — 1 candidates

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

0.17

Candidates → Complex detail MOL 3D Viewer

#3680 3d Ru(2) — 3 candidates

GT: {"N": 4, "P": 1, "O": 1} Pred: {"P": 3, "O": 6}

0.15

Candidates → Complex detail MOL 3D Viewer

#1831 2b Ru(2) — 2 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#1832 1 Ru(2) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#1941 1 Ru(2) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#1989 4 Ru(2) — 2 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#2128 1 Ru(2) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#2594 [RuCl(CO)(PPh3)L1] Ru(2) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#2595 [RuCl(CO)(PPh3)L2] Ru(2) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#2596 [RuCl(CO)(PPh3)L3] Ru(2) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#2597 [RuCl(CO)(AsPh3)L3] Ru(2) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#4103 5 Ru(2) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#4104 6 Ru(2) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6136 Re6 Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6175 1 Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6176 2 Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6181 2 Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6182 3 Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6189 10 Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6190 11 Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6199 3d Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6239 Re-thio Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6244 LQ-Re Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6254 4a Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6258 4b Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#6365 3 Re(1) — 1 candidates

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

0.14

Candidates → Complex detail MOL 3D Viewer

#2375 [RuCl(PTA)2([9]aneS3)][OTf] (5) Ru(2) — 3 candidates

GT: {"S": 1, "N": 3, "P": 1} Pred: {"S": 9, "P": 3}

0.13

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction