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

#81 4 Ru(2) — 68 candidates

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

0.63

Candidates → Complex detail MOL 3D Viewer

#195 1 Ru(2) — 49 candidates

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

0.63

Candidates → Complex detail MOL 3D Viewer

#198 4 Ru(2) — 37 candidates

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

0.63

Candidates → Complex detail MOL 3D Viewer

#287 Ru12 Ru(2) — 24 candidates

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

0.63

Candidates → Complex detail MOL 3D Viewer

#147 1 Ru(2) — 88 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

#284 Ru9 Ru(2) — 24 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

#290 Ru15 Ru(2) — 24 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

#335 Ru1 Ru(2) — 21 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

#336 Ru2 Ru(2) — 55 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

#337 Ru3 Ru(2) — 49 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

#338 Ru4 Ru(2) — 107 candidates

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

0.62

Candidates → Complex detail MOL 3D Viewer

#106 3 Ru(2) — 28 candidates

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

0.57

Candidates → Complex detail MOL 3D Viewer

#109 6 Ru(2) — 25 candidates

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

0.57

Candidates → Complex detail MOL 3D Viewer

#122 Ru2 Ru(2) — 109 candidates

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

0.56

Candidates → Complex detail MOL 3D Viewer

#105 2 Ru(2) — 28 candidates

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

0.55

Candidates → Complex detail MOL 3D Viewer

#224 3 Ru(2) — 36 candidates

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

0.55

Candidates → Complex detail MOL 3D Viewer

#104 1 Ru(2) — 38 candidates

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

0.54

Candidates → Complex detail MOL 3D Viewer

#226 5 Ru(2) — 52 candidates

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

0.52

Candidates → Complex detail MOL 3D Viewer

#227 6 Ru(2) — 52 candidates

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

0.50

Candidates → Complex detail MOL 3D Viewer

#139 RdU Ru(2) — 98 candidates

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

0.46

Candidates → Complex detail MOL 3D Viewer

#165 Ru-Sora Ru(2) — 70 candidates

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

0.42

Candidates → Complex detail MOL 3D Viewer

#97 Ru3 Ru(2) — 83 candidates

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

0.41

Candidates → Complex detail MOL 3D Viewer

#124 8,3e Ru(2) — 73 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#125 9,3d Ru(2) — 59 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#126 10,3g Ru(2) — 59 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#129 13,3c,1aCym Ru(2) — 43 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#130 14,3f,3d Ru(2) — 43 candidates

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

0.40

Candidates → Complex detail MOL 3D Viewer

#271 4[NO3] Ru(2) — 13 candidates

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

0.39

Candidates → Complex detail MOL 3D Viewer

#273 6[CF3SO3] Ru(2) — 13 candidates

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

0.39

Candidates → Complex detail MOL 3D Viewer

#222 1 Ru(2) — 43 candidates

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

0.36

Candidates → Complex detail MOL 3D Viewer

#15 1 Ru(2) — 54 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#16 2 Ru(2) — 54 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#17 3 Ru(2) — 54 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#18 4 Ru(2) — 54 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#19 5 Ru(2) — 55 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#20 6 Ru(2) — 54 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#21 7 Ru(2) — 54 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#22 8 Ru(2) — 54 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#23 9 Ru(2) — 54 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#101 4 Ru(2) — 4 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#102 5 Ru(2) — 4 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#107 4 Ru(2) — 35 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#108 5 Ru(2) — 4 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#114 5 Ru(2) — 37 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#115 6 Ru(2) — 4 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#116 7 Ru(2) — 24 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#120 5 Ru(2) — 138 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#150 RuL1,[(η6-p-Cymene)Ru(aip)Cl]PF6 (3) Ru(2) — 92 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#151 RuL2 Ru(2) — 72 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

#152 RuL3,RAWQ03 Ru(2) — 69 candidates

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

0.35

Candidates → Complex detail MOL 3D Viewer

D-MPNN Donor Prediction