Compare #482 — BiometalDB

{"N": 8}

Ground Truth

0.500

Single-lig

0.667

Sequential

+0.167

Δ Sequential

Single-ligand (v1) — 252 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/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)cc4)cc[n]3->[Ru+2]34(<-[n]5ccccc5-... 0.003

#4 c1ccc(-c2cccc[n]2->[Ru+2]<-[n]2ccccc2-c2ccccn2)nc1 0.000

#5 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)cc4)cc[n]3->[Ru+2]<-[n]3ccccc3-c3c... 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 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#9 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc([N](C)(C)->[Ru+2](<-[n]5ccccc5-c5ccccn5)... 0.000

#10 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

#11 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

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

#13 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

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

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

#16 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)cc4)cc[n]3->[Ru+2](<-[n]3ccccc3-c3... 0.000

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

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

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

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

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

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

#23 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)ccn2)nc1 0.000

#24 CN(C)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(C)C)c[cH]4->[Ru+2]4<-[cH]5cnc(-c6ccccn... 0.000

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

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

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

#28 CN(C)c1ccc(/C=C/c2ccnc(-c3nccc(/C=C/c4ccc(N(C)C)cc4)[cH]3->[Ru+2]3<-[cH]4cnc(-c5... 0.000

#29 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) — 252 candidates

Pred: {"N": 12}