Compare #480 — BiometalDB

{"N": 6}

Ground Truth

1.000

Single-lig

0.500

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 2}

#2 CN(C)c1ccc(/C=C/c2cc[n]3->[Ru+2]<-[n]4ccc(/C=C/c5ccc(N(C)C)cc5)cc4-c3c2)cc1 1.000

#3 CN(C)c1ccc(/C=C/c2cc[n]3->[Ru+2]4(<-[n]5ccc(/C=C/c6ccc(N(C)C)cc6)cc5-c3c2)<-[n]2... 0.450

#4 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)cc4)cc[n]3->[Ru+2]<-[n]3ccccc3-c3c... 0.000

#5 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)cc4)cc[n]3->[Ru+2]<-[n]3ccc(/C=C/c... 0.000

#6 CN(C)c1ccc(/C=C/c2cc[n]3->[Ru+2](<-[n]4ccccc4-c4ccccn4)<-[N](C)(C)c4ccc(/C=C/c5c... 0.000

#7 CN(C)c1ccc(/C=C/c2ccnc(-c3cc4/C=C/c5ccc([N](C)(C)->[Ru+2](<-[n]6ccccc6-c6ccccn6)... 0.000

#8 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)[cH]5->[Ru+2](<-[cH]45)<-[n]4ccc(/... 0.000

#9 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#10 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)cc4)cc[n]3->[Ru+2]3<-[n]4ccc(/C=C/... 0.000

#11 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)cc4)cc[n]3->[Ru+2]3<-[cH]4cnc(-c5c... 0.000

#12 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)cc4)cc[n]3->[Ru+2]3<-[cH]4ccnc(-c5... 0.000

#13 CN(C)c1ccc2/C=C/c3ccnc(-c4cc(/C=C/c5ccc(N(C)C)[cH]6->[Ru+2](<-[cH]1c2)<-[cH]56)c... 0.000

#14 c1cnc2-c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#15 CN(C)c1ccc2/C=C/c3ccnc(-c4cc(/C=C/c5ccc(N(C)C)[cH]6->[Ru+2](<-[cH]2c1)<-[cH]56)c... 0.000

#16 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

#17 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

#18 CN(C)c1ccc(/C=C/c2ccnc3-c4cc(/C=C/c5ccc(N(C)C)[cH]6->[Ru+2](<-[cH]23)<-[cH]56)cc... 0.000

#19 CN(C)c1ccc(/C=C/c2ccnc(-c3nccc4/C=C/c5ccc(N(C)C)[cH]6->[Ru+2](<-[cH]43)<-[cH]56)... 0.000

#20 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)[cH](->[Ru+2]5<-[cH]6c(/C=C/c7ccnc... 0.000

#21 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)[cH]5->[Ru+2](<-[cH]6ccc(-c7ccccn7... 0.000

#22 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)[cH]5->[Ru+2](<-[cH]6cnc(-c7cc(/C=... 0.000

#23 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)[cH]5->[Ru+2](<-[cH]6ccnc(-c7ccccn... 0.000

#24 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)c[cH]4->[Ru+2]4<-[cH]5ccnc(-c6cccc... 0.000

#25 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)[cH]5->[Ru+2](<-[cH]6cccnc6-c6cccc... 0.000

#26 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)cc4)[cH](->[Ru+2]4<-[cH]5ccnc(-c6c... 0.000

#27 CN(C)c1ccc(/C=C/c2ccnc(-c3nccc(/C=C/c4ccc(N(C)C)cc4)[cH]3->[Ru+2]3<-[cH]4ccnc(-c... 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 12}