Compare #722 — BiometalDB

{"N": 8}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 1}

#2 [Ru+2]<-[n]1ccc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccnc3c21 0.011

#3 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(-c5ccccc5)c5ccc6c(-c7ccccc7)cc[n]->3c6c54)<-[N]3(CC... 0.000

#4 Cc1ccnc(-c2cc3CNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)C[N]4(->[Ru+2]5(<-[n]2cc3)<-... 0.000

#5 Cc1ccnc(-c2cc(CNC(=O)CCC(=O)NCCOCCOCCOCC[O]3CC[O](CCNC(=O)CN4C(=O)C=CC4=O)->[Ru+... 0.000

#6 Cc1ccnc(-c2cc(CNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CN3C(=O)C=CC3=O)cc[n]2->[Ru+... 0.000

#7 Cc1ccnc(-c2cc(CNC(=O)CCC3NCCOCCOCCOCCOCCOCCNC(CN4C(=O)C=CC4=O)=[O]->[Ru+2]<-[O]=... 0.000

#8 Cc1ccnc(-c2cc(CNC(CCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CN3C(=O)C=CC3=O)=[O]->[Ru+2])cc... 0.000

#9 Cc1ccnc(-c2cc(CNC3CCC(=O)NCCOCCOCCOCCOCCOCCNC(CN4C(=O)C=CC4=O)=[O]->[Ru+2]<-[O]=... 0.000

#10 c1ccc(-c2ccnc3c2[cH]2->[Ru+2]4<-[cH]2c2c(-c5ccccc5)cc[n]->4c32)cc1 0.000

#11 Cc1ccnc(-c2cc(CNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCC[NH]3->[Ru+]<-[N]4(CC3=O)C(=O)C=CC... 0.000

#12 Cc1ccnc(-c2cc(CNC(=O)CCC(=O)NCCOCCOCCOCCOCC[O](->[Ru+2])CCNC(=O)CN3C(=O)C=CC3=O)... 0.000

#13 c1ccc(-c2ccnc3c2ccc2c(-c4cc[cH]5->[Ru+2]<-[cH]5c4)ccnc23)cc1 0.000

#14 c1ccc(-c2ccnc3c2ccc2c(-c4cc[cH]5->[Ru+]6<-[cH]4[cH]->65)ccnc23)cc1 0.000

#15 c1ccc(-c2ccnc3c2ccc2c(-c4c[cH]5->[Ru+2]67<-[cH]4[cH]->6[cH]->75)ccnc23)cc1 0.000

#16 Cc1ccnc(-c2cc3CNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCC[NH](C(=O)CN4C(=O)C=CC4=O)->[Ru+2]... 0.000

#17 Cc1cc[n]2->[Ru+2](<-[n]3ccc(-c4ccccc4)c4ccc5c(-c6ccccc6)ccnc5c43)<-[NH](Cc3ccnc(... 0.000

#18 Cc1cc[n]2->[Ru+2](<-[n]3ccc(-c4ccccc4)c4ccc5c(-c6ccccc6)ccnc5c43)<-[NH](CCOCCOCC... 0.000

#19 c1cc[cH]2->[Ru+2]3<-[cH]4ccc(-c5ccnc6c5ccc5c(-c2c1)ccnc56)c[cH]->34 0.000

#20 c1ccc(-c2ccnc3c4nccc5-c6cc[cH]7->[Ru+2](<-[cH](cc54)c23)<-[cH]7c6)cc1 0.000

#21 c1cc2-c3ccnc4c3ccc3c(-c5cc[cH]6->[Ru+2](<-[cH](c1)c2)<-[cH]6c5)ccnc34 0.000

#22 c1cc2-c3ccnc4c3ccc3c(-c5cc[cH](->[Ru+2]6<-[cH](c1)[cH]->62)cc5)ccnc34 0.000

#23 [Ru+2]<-[cH]1cc2c(-c3ccccc3)ccnc2c2nccc(-c3ccccc3)c21 0.000

#24 Cc1ccnc(-c2cc(C[NH]3C(=O)CCC(=O)[NH](CCOCCOCCOCCOCCOCCNC(=O)CN4C(=O)C=CC4=O)->[R... 0.000

#25 Cc1ccnc(-c2cc(C[NH]3C(=O)CCC(=O)[NH](CCOCCOCCOCCOCCOCCNC(=O)CN4C(=O)C=CC4=O)->[R... 0.000

#26 Cc1ccnc(-c2cc(C[NH]3C(=O)CCC(=O)[NH](CCOCCOCCOCCOCCOCCNC(=O)CN4C(=O)C=CC4=O)->[R... 0.000

#27 Cc1cc2-c3cc(C[NH]4C(=O)CCC(=O)[NH](CCOCCOCCOCCOCCOCCNC(=O)CN5C(=O)C=CC5=O)->[Ru+... 0.000

#28 Cc1ccnc(-c2cc(C[NH]3C(=O)CCC(=O)[NH](CCOCCOCCOCCOCCOCCNC(=O)CN4C(=O)C=CC4=O)->[R... 0.000

#29 Cc1ccnc(-c2nccc3C[NH]4C(=O)CCC(=O)[NH](CCOCCOCCOCCOCCOCCNC(=O)CN5C(=O)C=CC5=O)->... 0.000

#30 Cc1ccnc(-c2cc(C[NH]3C(=O)CCC(=O)[NH](CCOCCOCCOCCOCCOCCNC(=O)CN4C(=O)C=CC4=O)->[R... 0.000

#31 Cc1ccnc(-c2cc(C[NH]3C(=O)CCC(=O)[NH](CCOCCOCCOCCOCCOCCNC(=O)CN4C(=O)C=CC4=O)->[R... 0.000

Sequential multi-lig (v2) — 270 candidates