Compare #809 — BiometalDB

{"N": 4}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 1}

#2 CCN(CC)c1ccc2cc(/C(C)=N/N=c3/sc4ccccc4[n]3[Ru+])c(=O)oc2c1 0.523

#3 CCN(CC)c1ccc2cc(/C(C)=N/[N](->[Ru+2])=c3\[n-]c4ccccc4s3)c(=O)oc2c1 0.000

#4 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#5 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4ccccc4s3)c(=[O]->[Ru+2])oc2c1 0.000

#6 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c(s3)C=C[CH]3[Ru+2][CH]43)c(=O)oc2c1 0.000

#7 CCN(CC)c1ccc2cc(/C(C)=[N](->[Ru+2])/N=c3\[n-]c4ccccc4s3)c(=O)oc2c1 0.000

#8 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c[cH]5->[Ru+]6<-[cH](c4s3)[cH]->65)c(=O)oc2c1 0.000

#9 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c(s3)[CH]3[CH]5[CH]6[CH]4[Ru+2]365)c(=O)oc2c1 0.000

#10 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c[cH]5->[Ru+2]<-[cH]5cc4s3)c(=O)oc2c1 0.000

#11 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c(cc[cH]5->[Ru+2]<-[cH]45)s3)c(=O)oc2c1 0.000

#12 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c(s3)[cH]3->[Ru+2]56<-[cH]4[cH]->5[cH]->63)c(... 0.000

#13 CCN(CC)c1ccc2c(c1)oc(=O)c(/C(C)=N/N=c1\[n-]c3ccccc3s1)[cH]2->[Ru+2] 0.000

#14 CCN(CC)c1cc2oc(=O)c(/C(C)=N/N=c3\[n-]c4ccccc4s3)cc2c[cH]1->[Ru+2]1<-[cH]2c(C)ccc... 0.000

#15 CCN(CC)c1ccc2c(c1)oc(=O)c(/C(C)=N/N=c1\[n-]c3ccccc3s1)[cH]2->[Ru+2]1<-[cH]2c(C)c... 0.000

#16 CCN(CC)c1cc2oc(=O)c3/C(C)=N/N=c4\[n-]c5ccc[cH](->[Ru+2]6<-[cH]1[cH]->6c2c3)c5s4 0.000

#17 CCN(CC)c1cc2oc(=O)c(/C(C)=N/N=c3\[n-]c4ccccc4s3)cc2[cH]2->[Ru+2](<-[cH]3cc(C)ccc... 0.000

#18 CCN(CC)c1ccc2c(c1)oc(=O)c1/C(C)=N/N=c3\[n-]c4c(cc[cH]5->[Ru+2](<-[cH]12)<-[cH]45... 0.000

#19 CCN(CC)c1cc2oc(=O)c3/C(C)=N/N=c4\[n-]c5cc[cH]6->[Ru+2](<-[cH]1cc2c3)<-[cH]6c5s4 0.000

#20 CCN(CC)c1ccc2c(c1)oc(=O)c1/C(C)=N/N=c3\[n-]c4cc[cH]5->[Ru+2](<-[cH]12)<-[cH]5c4s... 0.000

#21 CCN(CC)c1cc2oc(=O)c3/C(C)=N/N=c4\[n-]c5c(cc[cH]6->[Ru+2](<-[cH]1cc2c3)<-[cH]56)s... 0.000

#22 CCN(CC)c1cc2oc(=O)c3/C(C)=N/N=c4\[n-]c5c[cH]6->[Ru+2](<-[cH]1cc2c3)<-[cH]6cc5s4 0.000

#23 CCN(CC)c1cc2oc(=O)c3/C(C)=N/N=c4\[n-]c5c(ccc[cH]5->[Ru+2]5<-[cH]1[cH]->5c2c3)s4 0.000

#24 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c(ccc[cH]4->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]-... 0.000

#25 CCN(CC)c1ccc2c(c1)oc(=O)c1/C(C)=N/N=c3\[n-]c4c[cH]5->[Ru+2](<-[cH]12)<-[cH]5cc4s... 0.000

#26 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c(cc[cH]5->[Ru+2](<-[cH]6cc(C)ccc6C(C)C)<-[cH... 0.000

#27 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c[cH]5->[Ru+2](<-[cH]6cc(C)ccc6C(C)C)<-[cH]5c... 0.000

#28 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4cc[cH]5->[Ru+2](<-[cH]6cc(C(C)C)ccc6C)<-[cH]5... 0.000

#29 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c(cc[cH]5->[Ru+2](<-[cH]6cc(C(C)C)ccc6C)<-[cH... 0.000

#30 CCN(CC)c1ccc2cc(/C(C)=N/N=c3\[n-]c4c[cH]5->[Ru+2](<-[cH]6cc(C(C)C)ccc6C)<-[cH]5c... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 4}