Compare #684 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.667

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 3}

#2 Clc1ccc2c(NCCC/N=C/c3cccc[n]3->[Ru+2]3<-[n]4ccccc4-c4cccc[n]->34)ccnc2c1 0.317

#3 Clc1ccc2c(NCCC[NH]3->[Ru+2][CH]3c3ccccn3)ccnc2c1 0.058

#4 Clc1ccc2c3NCCC/N=C/c4cccc[n]4->[Ru+2]4(<-[n]5ccccc5-c5cccc[n]->45)<-[n](cc3)c2c1 0.021

#5 Clc1ccc2c(NCCC/N=C/c3ccccn3)cc[n](->[Ru+2]34(<-[n]5ccccc5-c5cccc[n]->35)<-[n]3cc... 0.019

#6 Clc1ccc2c(NCCC/N=C/c3cccc[n]3->[Ru+2]<-[n]3ccccc3-c3ccccn3)ccnc2c1 0.001

#7 Clc1ccc2c([NH](->[Ru+2])CCC/N=C/c3ccccn3)ccnc2c1 0.000

#8 Clc1ccc2c(NCCC/N=C/C3=C[CH]4[Ru+2][CH]4C=N3)ccnc2c1 0.000

#9 Clc1ccc2c3NCCC/N=C/c4ncc[cH]5->[Ru+2](<-[cH]45)<-[n](cc3)c2c1 0.000

#10 Clc1cc2nccc(NCCC/N=C/c3ccccn3)c2[cH]2->[Ru+2](<-[cH]12)<-[n]1ccccc1-c1ccccn1 0.000

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

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

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

#14 Clc1ccc2c3NCCC/N=C/c4c[cH]5->[Ru+2](<-[cH]1c2ncc3)<-[cH]5cn4 0.000

#15 Clc1ccc2c3NCCC/N=C/c4ncc[cH]5->[Ru+2](<-[cH]3cnc2c1)<-[cH]45 0.000

#16 c1cnc2-c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

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

#18 Clc1cc2nccc3NCCC/N=C/c4c[cH]5->[Ru+2](<-[cH](c1)c32)<-[cH]5cn4 0.000

#19 Clc1cc2nccc(NCCC/N=C/c3ccccn3)c2[cH](->[Ru+2])c1 0.000

#20 Clc1cc2nccc3NCCC/N=C/c4ncc[cH]5->[Ru+2](<-[cH]1cc32)<-[cH]45 0.000

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

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

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

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

#25 Clc1ccc2c(NCCC/N=C/c3cc[cH](->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[cH]->45)cn3)ccnc2c1 0.000

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

#27 Clc1cc2nccc(NCCC/N=C/c3ccccn3)c2c[cH]1->[Ru+2]1<-[cH]2cnc(-c3ccccn3)c[cH]->12 0.000

#28 Clc1ccc2c(NCCC/N=C/c3c[cH]4->[Ru+2](<-[cH]5ccnc(-c6ccccn6)c5)<-[cH]4cn3)ccnc2c1 0.000

#29 Clc1ccc2c(NCCC/N=C/c3c[cH](->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[cH]->45)ccn3)ccnc2c1 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 12}