Compare #583 — BiometalDB

{"N": 4}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 1}

#2 O=C1c2cccc3c(NCC[NH2]->[Ru+2])ccc(c23)C(=O)N1CCN1CCOCC1 0.022

#3 NCCNc1ccc2c3c(cccc13)C1=[O]->[Ru+2]<-[O]=C2N1CCN1CCOCC1 0.001

#4 NCCNc1ccc2c3c(cccc13)C(=O)N(CCN1CCOCC1)C2=[O]->[Ru+2] 0.000

#5 NCCNc1ccc2c3c(cccc13)C(=O)N(CC[N]1(->[Ru+2])CCOCC1)C2=O 0.000

#6 NCCNC1=c2cccc3c2=C(C(=O)N(CCN2CCOCC2)C3=O)[CH]2[Ru+2][CH]12 0.000

#7 NCCNc1ccc2c3c(cccc13)C(=O)N(CCN1CC[O](->[Ru+2])CC1)C2=O 0.000

#8 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#9 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(NCCN)ccc5c4c3C(=O)N(CCN3CCOCC3)C5=O)<-[c... 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c5c(ccc(NCCN)c53)C(=O)N(CCN3CCOCC3)C4=O)<-... 0.000

#11 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4c5c(ccc(NCCN)c5[cH]->23)C(=O)N(CCN2CCOCC2)C... 0.000

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc4c5c(cccc5c3NCCN)C(=O)N(CCN3CCOCC3)C4=O)<-[c... 0.000

#13 NCCNc1c2c3c4cc[cH]2->[Ru+2]2<-[cH](c3C(=O)N(CCN3CCOCC3)C4=O)[cH]->21 0.000

#14 NCCNc1c2cc[cH]3->[Ru+2]4<-[cH]1[cH]->4c1c2c3C(=O)N(CCN2CCOCC2)C1=O 0.000

#15 NCCNc1c[cH]2->[Ru+2]3<-[cH]4cc5c(c2C(=O)N(CCN2CCOCC2)C5=O)c1[cH]->34 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4c(NCCN)ccc5c4c([cH]->23)C(=O)N(CCN2CCOCC2)C... 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(NCCN)c4cccc5c4c([cH]->23)C(=O)N(CCN2CCOCC2)C... 0.000

#18 NCCNc1c2c3c4c[cH]1->[Ru+2]1<-[cH](cc3C(=O)N(CCN3CCOCC3)C4=O)[cH]->12 0.000

#19 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3c4c(ccc(NCCN)c4[cH]->12)C(=O)N(CCN1CCOCC1)... 0.000

#20 NCCNc1c[cH]2->[Ru+2]3<-[cH]4cc1c1c2C(=O)N(CCN2CCOCC2)C(=O)c1[cH]->34 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc4c5c(ccc(NCCN)c5c3)C(=O)N(CCN3CCOCC3)C4=O)<-... 0.000

#22 NCCNc1c2c[cH]3->[Ru+2]4<-[cH]1cc1c2c([cH]->43)C(=O)N(CCN2CCOCC2)C1=O 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3c(NCCN)ccc4c3c([cH]->12)C(=O)N(CCN1CCOCC1)... 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c(NCCN)c3cccc4c3c([cH]->12)C(=O)N(CCN1CCOCC1)... 0.000

#25 NCCNc1c[cH](->[Ru+2])c2c3c(cccc13)C(=O)N(CCN1CCOCC1)C2=O 0.000

#26 NCCNc1c2cccc3c2c(c[cH]1->[Ru+2])C(=O)N(CCN1CCOCC1)C3=O 0.000

#27 NCCNc1ccc2c3c(c[cH](->[Ru+2])cc13)C(=O)N(CCN1CCOCC1)C2=O 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 2}