Compare #461 — BiometalDB

{"N": 5}

Ground Truth

0.400

Single-lig

0.000

Sequential

-0.400

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 O=C1CCCC[C@H]2SC[C@@H]3[C@H]2NC(O)=[N]3->[Ru+2]<-[n]2cccc3c(C(=O)OCCCCCCN1)cc1cc... 0.004

#3 O=C1CCCC[C@H]2SC[C@@H]3[C@H]2NC(O)=[N]3->[Ru+2]<-[n]2cccc3cc(C(=O)OCCCCCCN1)c1cc... 0.002

#4 O=C(CCCC[C@H]1SC[C@@H]2[C@H]1NC(O)=[N]2->[Ru+2])NCCCCCCOC(=O)c1cc2cccnc2c2ncccc1... 0.000

#5 O=C1CCCC[C@@H]2[C@@H]3NC(O)=N[C@@H]3C[S]2->[Ru+2]<-[n]2cccc3c(C(=O)OCCCCCCN1)cc1... 0.000

#6 O=C(CCCC[C@@H]1[C@H]2[C@H]3C[S]1->[Ru+2]<-[NH]2C(O)=N3)NCCCCCCOC(=O)c1cc2cccnc2c... 0.000

#7 O=C1CCCC[C@H]2SC[C@H]3N=C(O)[NH](->[Ru+2]<-[n]4cccc5c(C(=O)OCCCCCCN1)cc1cccnc1c5... 0.000

#8 O=C1CCCC[C@H]2SC[C@H]3N=C(O)[NH](->[Ru+2]<-[n]4cccc5cc(C(=O)OCCCCCCN1)c1cccnc1c5... 0.000

#9 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCCCCOC(=O)c1cc2cccnc2c2c1[CH]1[Ru+2][CH]... 0.000

#10 O=C(CCCC[C@H]1SC[C@H]2N=C(O)[NH](->[Ru+2])[C@H]21)NCCCCCCOC(=O)c1cc2cccnc2c2nccc... 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2cc(C(=O)OCCCCCCNC(=O)CCCC[C@H]3SC... 0.000

#12 O=C(OCCCCCC[NH](->[Ru+2])C(=O)CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)c1cc2cccnc2c2nccc... 0.000

#13 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCCCC[O](->[Ru+2])C(=O)c1cc2cccnc2c2ncccc... 0.000

#14 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCCCCOC(=O)c1c2c3nc[cH]4->[Ru+2](<-[cH]1c... 0.000

#15 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCCCCOC(=O)c1cc2c3nc[cH]4->[Ru+2](<-[cH]5... 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c(C(=O)OCCCCCCNC(=O)CCCC[C@H]5SC[... 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c(C(=O)OCCCCCCNC(=O)CCCC[C@H]4SC[... 0.000

#18 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCCCCOC(=O)c1cc2c3ncc[cH]2->[Ru+2]2<-[cH]... 0.000

#19 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCCCCOC(=O)c1cc2c3nc[cH]4->[Ru+2](<-[cH]5... 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c(C(=O)OCCCCCCNC(=O)CCCC[C@H]3SC[C@H]... 0.000

#21 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCCCCOC(=O)c1cc2c[cH]3->[Ru+2]4<-[cH]5cnc... 0.000

#22 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCCCCOC(=O)c1c2cccnc2c2ncccc2[cH]1->[Ru+2... 0.000

#23 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCCCCOC(=O)c1cc2c[cH](->[Ru+2])cnc2c2nccc... 0.000

#24 O=C(CCCC[C@H]1SC[C@H]2N=C(O)N[C@H]21)NCCCCCCOC(=O)c1cc2cccnc2c2nc[cH](->[Ru+2])c... 0.000

#25 O=C1OCCCCCC[NH]2C(=O)CCCC[C@H]3SC[C@H]4N=C(O)[NH](->[Ru+2]<-25<-[cH]2cnc6c7ncccc... 0.000

#26 Cc1ccc(C(C)C)c[cH]1->[Ru+2]12<-[cH]3ccnc4c5ncccc5cc(C(=O)OCCCCCC[NH]->1C(=O)CCCC... 0.000

#27 Cc1ccc(C(C)C)c[cH]1->[Ru+2]12<-[cH]3ccnc4c5ncccc5c(C(=O)OCCCCCC[NH]->1C(=O)CCCC[... 0.000

#28 O=C1OCCCCCC[NH]2C(=O)CCCC[C@H]3SC[C@H]4N=C(O)[NH](->[Ru+2]<-25<-[cH]2cnc6c(cc1c1... 0.000

#29 O=C1OCCCCCC[NH]2C(=O)CCCC[C@H]3SC[C@H]4N=C(O)[NH](->[Ru+2]<-25<-[cH]2cnc6c(cc1c1... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 3}