Compare #363 — BiometalDB

{"N": 7}

Ground Truth

0.286

Single-lig

0.583

Sequential

+0.298

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)c12 0.001

#3 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

#4 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2]1<-[n]4c5ccccc5[n]->1c3c24 0.000

#5 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

#6 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#7 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#8 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2](<-[n]1cccc4ccc5cccnc5c41)(<-[n]1cccc4ccc5cccnc5c... 0.000

#9 [c-]1cccc2c1c1ncccc1c1c2nc2ccccc2[n]1->[Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.000

#10 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]14)<-[n]1c4ccccc4nc3c1c1cccnc21 0.000

#11 [c-]1c2c(c[cH]3->[Ru+2]<-[cH]13)c1nc3ccccc3nc1c1cccnc21 0.000

#12 [c-]1c[cH]2->[Ru+2]3<-[cH]2c2c1c1c(ccc[n]->31)c1nc3ccccc3nc12 0.000

#13 [c-]1cccc2c1c1ncccc1c1nc3c[cH]4->[Ru+2]<-[cH]4cc3nc21 0.000

#14 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]5cccc6nc3c(nc65)c3cccnc23)<-[cH]14 0.000

#15 [c-]1cccc2c1c1ncccc1c1nc3c(cc[cH]4->[Ru+2](<-[cH]34)<-[n]3cccc4ccc5cccnc5c43)nc2... 0.000

#16 [c-]1c2c3cc[cH]1->[Ru+2]1<-[cH]4cc5nc3c(nc5c[cH]->14)c1cccnc21 0.000

#17 [Ru+2]<-[cH]1ccc2nc3c4cccnc4c4[c-]cccc4c3nc2c1 0.000

#18 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]5ccc6nc(c7cccnc27)c3nc6c5)<-[cH]14 0.000

#19 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]5ccc6nc3c(nc6c5)c3cccnc23)<-[cH]14 0.000

#20 [c-]1c[cH]2->[Ru+2](<-[cH]2c2c1c1ncccc1c1nc3ccccc3nc12)<-[n]1cccc2ccc3cccnc3c21 0.000

#21 [c-]1c2c(cc[cH]1->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)c1nc3ccccc3nc1c1cccnc21 0.000

#22 [c-]1cc[cH]2->[Ru+2]3<-[cH]4ccc5nc6c(nc5[cH]->34)c3cccnc3c1c62 0.000

#23 [c-]1cccc2c1c1nc[cH]3->[Ru+2]4<-[cH]5cccc6nc(c2nc65)c1[cH]->43 0.000

#24 [c-]1cccc2c1c1ncc[cH]3->[Ru+2]4<-[cH]5ccc6nc2c(nc6[cH]->45)c13 0.000

#25 [c-]1c2c(c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]13)c1nc3ccccc3nc1c1cccnc... 0.000

#26 [c-]1cccc2c1c1ncccc1c1nc3ccc[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7ccc6[cH]->45)c3nc21 0.000

#27 [c-]1cccc2c1c1ncccc1c1nc3cc[cH]4->[Ru+2](<-[cH]5cnc6c(ccc7cccnc76)c5)<-[cH]4c3nc... 0.000

#28 [c-]1c[cH](->[Ru+2]2<-[cH]3c4cccnc4c4ncccc4[cH]->23)cc2c1c1ncccc1c1nc3ccccc3nc21 0.000

#29 [c-]1c[cH]2->[Ru+2]3<-[cH]4ccc5nc6c7cccnc7c1c(c6nc5c4)[cH]->32 0.000

#30 [c-]1c[cH]2->[Ru+2]3<-[cH]4cnc5c1c(c1nc6ccccc6nc1c5c4)[cH]->32 0.000

#31 [c-]1c[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5ccc43)<-[cH]2c2c1c1ncccc1c1nc3ccccc3nc12 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 12}