Compare #799 — BiometalDB

{"N": 8}

Ground Truth

0.500

Single-lig

0.667

Sequential

+0.167

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"N": 2}

#2 C1=C/c2ccnc(-c3cc(/C=C/c4ccc([NH2]->[Ru+2]<-[NH2]c5ccc/1cc5)cc4)ccn3)c2 0.009

#3 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.005

#4 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#5 c1cc[n]2->[Ru+2]3<-[cH]4cnc(-c2c1)c[cH]->34 0.000

#6 Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)[cH]5->[Ru+2](<-[cH]45)<-[n]4ccccc4-c4cccc... 0.000

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

#8 Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)cc4)cc[n]3->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[... 0.000

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

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

#11 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

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

#13 Nc1ccc2/C=C/c3ccnc(-c4cc(/C=C/c5ccc(N)[cH]6->[Ru+2](<-[cH]2c1)<-[cH]56)ccn4)c3 0.000

#14 Nc1ccc(/C=C/c2ccnc3-c4cc(/C=C/c5ccc(N)[cH]6->[Ru+2](<-[cH]23)<-[cH]56)ccn4)cc1 0.000

#15 Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)c[cH]4->[Ru+2])ccn3)c2)cc1 0.000

#16 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cn2)nc1 0.000

#17 Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)[cH](->[Ru+2]5<-[cH]6cnc(-c7ccccn7)c[cH]->... 0.000

#18 Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)[cH]5->[Ru+2](<-[cH]6ccc(-c7ccccn7)nc6)<-[... 0.000

#19 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

#20 Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)[cH](->[Ru+2]5<-[cH]6ccnc(-c7ccccn7)[cH]->... 0.000

#21 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cn2)nc1 0.000

#22 Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)c[cH]4->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[cH]-... 0.000

#23 Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)cc4)[cH](->[Ru+2]4<-[cH]5ccnc(-c6ccccn6)[c... 0.000

#24 Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)[cH]5->[Ru+2](<-[cH]6cccnc6-c6ccccn6)<-[cH... 0.000

#25 Nc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N)c[cH]4->[Ru+2]4<-[cH]5ccnc(-c6ccccn6)[cH]-... 0.000

#26 Nc1ccc(/C=C/c2ccnc(-c3nccc(/C=C/c4ccc(N)cc4)[cH]3->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c... 0.000

Sequential multi-lig (v2) — 225 candidates

Pred: {"N": 12}