D-MPNN Scoring — BiometalDB

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

104

Exact (1.0)

250

Partial (>0)

No match

0.742

Mean score

#6 1e Ru(2) — 10 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#7 2a Ru(2) — 12 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#8 2b Ru(2) — 29 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#9 2c Ru(2) — 22 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#10 2e Ru(2) — 9 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#12 4 Ru(2) — 29 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#14 6 Ru(2) — 29 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#29 RAPTAMe+-C.2 Ru(2) — 8 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#31 RAPTAMe+-T,4 Ru(2) — 16 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#37 1a Ru(2) — 55 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#38 1b Ru(2) — 83 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#39 1c Ru(2) — 4 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#62 Ru3 Ru(2) — 47 candidates

GT: {"N": 6} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#76 Ru3 Ru(2) — 89 candidates

GT: {"N": 6} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#86 1 Ru(2) — 46 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#88 3 Ru(2) — 26 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#92 7 Ru(2) — 26 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#136 1 Ru(2) — 38 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#137 2 Ru(2) — 36 candidates

GT: {"N": 8} Pred: {"N": 1}

1.00

Candidates → Complex detail MOL 3D Viewer

#140 [Ru(bpy)3]2+,RBMN,Ru(bpy)3 2+,1,RuB,Ru1,B3,Ru-1a,Rubpy,S1-bpy Ru(2) — 51 candidates

GT: {"N": 6} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#149 GA105 Ru(2) — 58 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#166 Ru-H2O,Ru-1c Ru(2) — 34 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#189 [1b]Cl Ru(2) — 54 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#199 1 Ru(2) — 79 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#200 2 Ru(2) — 104 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#203 1 Ru(2) — 50 candidates

GT: {"N": 7} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#204 1a Ru(2) — 54 candidates

GT: {"N": 7} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#221 [Ru(bpy)2(dppz)]2+,CC-8,4,1,[Ru (bpy)2(dppz)]2+,Ru(bpy)2DPPZ Ru(2) — 75 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#228 1,Ru0,2a Ru(2) — 17 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#229 2 Ru(2) — 17 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#235 Ru1,RubpyImH Ru(2) — 1 candidates

GT: {"N": 8} Pred: {"N": 1}

1.00

Candidates → Complex detail MOL 3D Viewer

#236 Ru2,1 Ru(2) — 36 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#243 C3 Ru(2) — 53 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#245 P3 Ru(2) — 5 candidates

GT: {"P": 1} Pred: {"P": 1}

1.00

Candidates → Complex detail MOL 3D Viewer

#250 2 Ru(2) — 57 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#251 3 Ru(2) — 90 candidates

GT: {"N": 6} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#252 4 Ru(2) — 118 candidates

GT: {"N": 6} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#255 [1]NO3 Ru(2) — 115 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#258 [7]NO3,3 Ru(2) — 12 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#293 RUNAT-BI Ru(2) — 4 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#307 Ru(EGA) Ru(2) — 48 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#311 1,Ru4 Ru(2) — 118 candidates

GT: {"N": 6} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#312 2 Ru(2) — 92 candidates

GT: {"N": 6} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#331 RPC1,[Ru(phen)3]2+,5,2,P3 Ru(2) — 42 candidates

GT: {"N": 6} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#333 Ru(bpy)2Cl2,(bpy)2Ru(II)Cl2·2H2O,Clbp,FOR000,cis-[Ru(bpy)2Cl2],Rubpy2Cl2,Cis-[Ru(bpy)2Cl2],cis-[Ru(bipy)2Cl2],1a Ru(2) — 34 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#334 Ru(phen)2Cl2,Clph,FOR020,cis-[Ru(phen)2Cl2],Cis-[Ru(phen)2Cl2] Ru(2) — 28 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#968 [Ru(phendione)2L]Cl2 Ru(2) — 17 candidates

GT: {"N": 6} Pred: {"N": 2}

1.00

Candidates → Complex detail MOL 3D Viewer

#1450 [Ru(ttbpy)2PIP](ClO4)2 Ru(2) — 4 candidates

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

1.00

Candidates → Complex detail MOL 3D Viewer

#1 5 Ru(2) — 43 candidates

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

0.99

Candidates → Complex detail MOL 3D Viewer

#3 1a Ru(2) — 14 candidates

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

0.99

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction